diff --git a/.gitattributes b/.gitattributes index 38187c75e6281215dde2707606108209befd82e2..9627ad35b4c04820779abb522529740c6b139891 100644 --- a/.gitattributes +++ b/.gitattributes @@ -487,3 +487,433 @@ data/b3lyp_pm6_chnopsfclnakmgca500/train/120621697-120852767.json filter=lfs dif data/b3lyp_pm6_chnopsfclnakmgca500/train/120852768-121088364.json filter=lfs diff=lfs merge=lfs -text data/b3lyp_pm6_chnopsfclnakmgca500/train/121088365-121350293.json filter=lfs diff=lfs merge=lfs -text data/b3lyp_pm6_chnopsfclnakmgca500/train/121350295-121494125.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/000000001-000253696.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/000253697-000507790.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/000507791-000738832.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/000738833-000967529.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/000967530-001194893.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/001194894-001426768.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/001426770-001687095.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/001687096-002009718.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/002009719-002291226.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/002291227-002552284.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/002552285-002804369.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/002804370-003018593.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/003018594-003242747.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/003242748-003461775.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/003461778-003683221.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/003683222-003899013.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/003899016-004119706.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/004119707-004341751.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/004341752-004562801.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/004562802-004786579.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/004786580-004997249.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/004997250-005220177.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/005220178-005478786.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/005478787-005862344.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/005862345-006190260.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/006190261-006504210.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/006504211-006826336.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/006826337-007176354.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/007176355-007449540.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/007449541-007683235.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/007683236-007896656.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/007896657-008126070.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/008126072-008348110.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/008348112-008584961.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/008584963-008835466.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/008835467-009074444.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/009074445-009317709.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/009317711-009561456.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/009561457-009856050.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/009856051-010085437.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/010085438-010311631.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/010311632-010542012.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/010542013-010773379.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/010773380-011009162.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/011009163-011244431.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/011244432-011474897.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/011474898-011701281.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/011701282-011952003.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/011952004-012519139.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/012519140-013258253.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/013258290-014116756.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/014116820-015061896.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/015061897-015767391.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/015767396-016203391.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/016203393-016418667.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/016418668-016622411.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/016622412-016888132.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/016888133-017126668.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/017126669-017379702.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/017379703-017584491.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/017584492-018042736.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/018042737-018248992.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/018248993-018501518.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/018501519-018777647.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/018777648-019029724.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/019029725-019264033.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/019264034-019488507.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/019488508-019703067.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/019703069-019986827.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/019986828-020253759.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/020253760-020549110.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/020549112-020823893.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/020823895-021041615.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/021041616-021320960.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/021320963-021612445.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/021612446-021938774.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/021938775-022224336.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/022224337-022517040.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/022517041-022774225.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/022774226-023098135.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/023098136-023422039.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/023422041-023695669.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/023695704-023957050.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/023957051-024209590.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/024209591-024428440.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/024428441-024629875.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/024629876-024843982.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/024843983-025069869.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/025069870-025340337.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/025340338-025684809.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/025684810-026210309.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/026210317-026862532.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/026862533-027714305.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/027714325-028367889.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/028367890-028781381.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/028781382-029340286.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/029340288-030252867.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/030252869-031128101.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/031128104-032521525.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/032521528-034626919.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/034626922-036185297.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/036185344-038234901.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/038234918-039406494.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/039406497-040154274.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/040154275-040743801.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/040743804-041114772.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/041114773-041733629.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/041733630-042391116.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/042391117-042714925.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/042714926-042917209.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/042917210-043121109.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/043121110-043321695.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/043321696-043522280.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/043522281-043722983.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/043722984-043926848.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/043926849-044139773.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/044139774-044414522.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/044414525-044667922.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/044667925-045192128.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/045192129-045586429.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/045586430-045805292.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/045805293-046008144.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/046008145-046227079.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/046227080-046449704.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/046449705-046775736.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/046775739-047007889.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/047007890-048201959.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/048201980-049808869.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/049808870-050033093.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/050033094-050245959.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/050245960-050460403.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/050460404-050669555.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/050669556-050873793.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/050873794-051123310.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/051123311-051324457.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/051324458-051662684.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/051662685-051906947.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/051906948-052163952.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/052163953-052430627.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/052430628-052673047.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/052673048-052915909.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/052915910-053168351.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/053168352-053399291.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/053399292-053623447.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/053623448-053906019.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/053906020-054189377.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/054189379-054472509.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/054472510-054726377.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/054726378-054938048.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/054938049-055138612.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/055138613-055340010.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/055340011-055541372.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/055541373-055742930.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/055742931-055944904.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/055944905-056146356.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/056146357-056347853.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/056347854-056549247.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/056549248-056784475.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/056784476-057002093.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/057002094-057226938.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/057226939-057473633.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/057473634-057707754.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/057707755-057938179.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/057938180-058166101.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/058166102-058393491.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/058393492-058622639.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/058622640-058859491.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/058859492-059101427.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/059101428-059330760.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/059330761-059559915.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/059559916-059789366.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/059789367-060039314.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/060039315-060266705.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/060266706-060467686.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/060467687-060668792.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/060668793-060869411.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/060869412-061069970.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/061069971-061270556.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/061270557-061471321.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/061471322-061671774.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/061671775-061872191.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/061872192-062072695.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/062072696-062273137.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/062273138-062473557.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/062473558-062674136.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/062674137-062875057.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/062875058-063075606.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/063075607-063276176.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/063276177-063476622.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/063476623-063677410.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/063677411-063879293.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/063879294-064079770.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/064079771-064280437.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/064280438-064480989.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/064480990-064682056.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/064682057-064882517.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/064882518-065082875.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/065082876-065283561.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/065283562-065484049.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/065484050-065684617.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/065684618-065885224.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/065885225-066085823.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/066085824-066286345.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/066286346-066487151.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/066487152-066703856.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/066703857-066926357.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/066926358-067148252.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/067148253-067368219.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/067368220-067591394.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/067591395-067830698.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/067830699-068061517.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/068061518-068284290.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/068284291-068502198.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/068502199-068722952.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/068722953-068943375.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/068943376-069164713.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/069164715-069386128.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/069386129-069612797.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/069612798-069838213.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/069838214-070067759.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/070067760-070305862.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/070305863-070541717.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/070541718-070768491.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/070768492-070982906.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/070982907-071200898.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/071200899-071427537.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/071427538-071658020.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/071658021-071874891.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/071874892-072076290.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/072076291-072545232.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/072545233-073213209.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/073213210-074250631.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/074250632-075507818.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/075507819-076965970.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/076965971-078792789.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/078792790-078993619.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/078993620-079194098.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/079194099-079394422.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/079394423-079595037.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/079595038-079795541.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/079795542-079996244.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/079996245-080196714.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/080196715-080397062.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/080397063-080598280.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/080598281-080799107.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/080799108-080999622.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/080999623-081200048.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/081200049-081400426.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/081400427-081601175.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/081601176-081801789.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/081801790-082002124.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/082002125-082202928.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/082202929-082403520.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/082403521-082604004.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/082604005-082804581.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/082804582-083005156.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/083005157-083205710.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/083205711-083406375.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/083406376-083606831.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/083606832-083807473.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/083807474-084008211.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/084008212-084208786.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/084208787-084410291.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/084410292-084611212.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/084611213-084812011.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/084812012-086604548.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/086604549-086827831.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/086827832-087050399.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/087050400-087301606.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/087301607-087551362.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/087551363-087800478.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/087800479-088065439.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/088065440-088315670.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/088315671-088567103.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/088567104-088811421.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/088811422-089044622.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/089044623-089269002.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/089269003-089495112.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/089495113-089716886.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/089716887-089938435.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/089938436-090159715.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/090159716-090383532.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/090383537-090596056.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/090596057-090835579.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/090835580-091074700.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/091074701-091308340.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/091308341-091541850.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/091541851-091762561.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/091762562-091996244.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/091996246-092229789.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/092229790-092436182.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/092436183-092639643.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/092639644-092841886.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/092841887-093044839.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/093044840-093246645.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/093246646-093447393.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/093447394-093649965.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/093649966-093851046.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/093851047-094052601.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/094052602-094253941.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/094253942-094454501.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/094454502-094655257.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/094655258-094857535.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/094857536-095059741.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/095059742-095261251.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/095261252-095462819.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/095462820-095664612.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/095664613-095867002.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/095867003-096068543.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/096068544-096269671.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/096269672-096471110.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/096471111-096672924.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/096672925-096874348.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/096874349-097076075.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/097076076-097278003.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/097278004-097482378.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/097482379-097684978.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/097684979-097886616.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/097886617-098106994.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/098106995-098388561.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/098388562-098635915.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/098635916-098855979.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/098855980-099060097.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/099060098-099266087.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/099266088-099468150.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/099468151-099697131.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/099697132-099916490.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/099916491-100130171.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/100130172-100331197.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/100331198-100532635.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/100532636-100737716.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/100737717-100988360.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/100988361-101253712.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/101253713-101520799.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/101520800-101784274.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/101784275-102042995.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/102042996-102298261.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/102298264-102548258.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/102548259-102756502.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/102756503-102957566.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/102957567-103158478.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/103158479-103359312.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/103359313-103560061.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/103560062-103844950.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/103844951-104045736.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/104045737-104246570.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/104246571-104447580.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/104447581-104648368.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/104648369-104849338.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/104849339-105050142.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/105050143-105250934.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/105250935-105451909.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/105451910-105653107.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/105653108-105853686.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/105853687-106054711.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/106054712-106255749.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/106255750-106457061.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/106457062-106657998.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/106657999-106860006.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/106860007-107061194.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/107061195-107262256.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/107262257-107463347.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/107463348-107664737.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/107664738-107866036.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/107866037-108067849.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/108067850-108269162.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/108269163-108469988.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/108469989-108670985.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/108670986-108872508.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/108872509-109073823.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/109073824-109274930.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/109274931-109483471.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/109483473-109698558.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/109698559-109914622.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/109914623-110118745.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/110118746-110326719.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/110326720-110528243.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/110528244-110729401.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/110729402-110932217.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/110932218-111149618.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/111149619-111370236.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/111370237-111583698.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/111583699-111804559.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/111804560-112024940.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/112024942-112245949.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/112245950-112453070.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/112453071-112655105.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/112655106-112856951.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/112856952-113058407.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/113058408-113259601.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/113259602-113460820.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/113460821-113662218.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/113662219-113863266.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/113863267-114064429.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/114064430-114265517.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/114265518-114466685.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/114466686-114667778.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/114667779-114869069.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/114869070-115070740.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/115070741-115271900.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/115271901-115473442.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/115473443-115675045.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/115675046-115876155.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/115876156-116076959.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/116076960-116277746.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/116277747-116478904.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/116478905-116680795.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/116680796-116881647.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/116881648-117086425.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/117086426-117288091.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/117288092-117489163.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/117489164-117702788.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/117702789-117926586.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/117926588-118143531.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/118143532-118360971.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/118360972-118581017.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/118581018-118801813.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/118801814-119014242.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/119014243-119224644.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/119224645-119431401.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/119431402-119643195.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/119643196-119851991.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/119851992-120069553.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/120069554-120278439.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/120278440-120490161.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/120490162-120701699.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/120701700-120914889.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/120914890-121123660.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/121123661-121337266.json filter=lfs diff=lfs merge=lfs -text +data/b3lyp_pm6/train/121337267-121494125.json filter=lfs diff=lfs merge=lfs -text diff --git a/data/b3lyp_pm6/train/000000001-000253696.json b/data/b3lyp_pm6/train/000000001-000253696.json new file mode 100644 index 0000000000000000000000000000000000000000..32224c8d6921232e9bd235b86de9a9c38776da95 --- /dev/null +++ b/data/b3lyp_pm6/train/000000001-000253696.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d790ccbda06e9c80a160fa14d2f02e942167ea1c0f7982e5144779a376b70b8c +size 4348924286 diff --git a/data/b3lyp_pm6/train/000253697-000507790.json b/data/b3lyp_pm6/train/000253697-000507790.json new file mode 100644 index 0000000000000000000000000000000000000000..7b23e0abe76f1fac53891e2a3bcfdfc2f25e351b --- /dev/null +++ b/data/b3lyp_pm6/train/000253697-000507790.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7b76c213f054b78dd8e2ce484a7a072b68a66da510b1dfb38f6d06fe6fcad4c +size 5045327706 diff --git a/data/b3lyp_pm6/train/000507791-000738832.json b/data/b3lyp_pm6/train/000507791-000738832.json new file mode 100644 index 0000000000000000000000000000000000000000..18a83dd950d18beeafe6f37749580ce2331d8f4c --- /dev/null +++ b/data/b3lyp_pm6/train/000507791-000738832.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:75d80781f98ce6f7f4aa562a5df6eb50d2ebed5004fc8d92345f7057e9ab11a6 +size 4429757166 diff --git a/data/b3lyp_pm6/train/000738833-000967529.json b/data/b3lyp_pm6/train/000738833-000967529.json new file mode 100644 index 0000000000000000000000000000000000000000..f727273bcf0882b13b8895ba2f99be69e606984f --- /dev/null +++ b/data/b3lyp_pm6/train/000738833-000967529.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ee1a96202e7d99d99a522b1fb6de2c992d3e9a1e4d178d4d945c679775c130f3 +size 4337446890 diff --git a/data/b3lyp_pm6/train/000967530-001194893.json b/data/b3lyp_pm6/train/000967530-001194893.json new file mode 100644 index 0000000000000000000000000000000000000000..7f979369b72def76511875e1fb58af7d56f77671 --- /dev/null +++ b/data/b3lyp_pm6/train/000967530-001194893.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9e5bb0345051def8dc6fb4837191bd9f8d6e152c27529fd7ffcade04d6d43375 +size 5782672294 diff --git a/data/b3lyp_pm6/train/001194894-001426768.json b/data/b3lyp_pm6/train/001194894-001426768.json new file mode 100644 index 0000000000000000000000000000000000000000..ef032cb956a9dae9fc792783bfa65af78afe1335 --- /dev/null +++ b/data/b3lyp_pm6/train/001194894-001426768.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:63da48ebdc588ffceb8a2265bac320a62fc7a1d361ef11ae773a4fa145fbe129 +size 5469961636 diff --git a/data/b3lyp_pm6/train/001426770-001687095.json b/data/b3lyp_pm6/train/001426770-001687095.json new file mode 100644 index 0000000000000000000000000000000000000000..0ee2cda8608f672281438df4c47a2c10011b2e80 --- /dev/null +++ b/data/b3lyp_pm6/train/001426770-001687095.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:94f3df7d7e35f98310e0a78f7c22d88c5f955da99dbfb901d0655a6b975b2713 +size 5642976025 diff --git a/data/b3lyp_pm6/train/001687096-002009718.json b/data/b3lyp_pm6/train/001687096-002009718.json new file mode 100644 index 0000000000000000000000000000000000000000..cffd6f810cdbe16dd23e66550c0d0d3733a87c32 --- /dev/null +++ b/data/b3lyp_pm6/train/001687096-002009718.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b591e108d0c007ac803e32a8932080d698e8255d9f470c99db6f1607da77884 +size 5810056225 diff --git a/data/b3lyp_pm6/train/002009719-002291226.json b/data/b3lyp_pm6/train/002009719-002291226.json new file mode 100644 index 0000000000000000000000000000000000000000..e17dde9be440b0e95545379ace1029eb141e148f --- /dev/null +++ b/data/b3lyp_pm6/train/002009719-002291226.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5c4af5f6d4a7f7a652b78fa9b9a0c08e3d334b48ecb54d7c17d7c07cbf97a899 +size 5444893824 diff --git a/data/b3lyp_pm6/train/002291227-002552284.json b/data/b3lyp_pm6/train/002291227-002552284.json new file mode 100644 index 0000000000000000000000000000000000000000..a4fdf33492bfeef9d3a0adc432fe345be233b45c --- /dev/null +++ b/data/b3lyp_pm6/train/002291227-002552284.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c279b58cd1d2eca185e12d6f38efa312a3a459634da7a6aa03f09b141f9fe51f +size 5412220587 diff --git a/data/b3lyp_pm6/train/002552285-002804369.json b/data/b3lyp_pm6/train/002552285-002804369.json new file mode 100644 index 0000000000000000000000000000000000000000..2aaa021ff863b41db935ec37dc516427f813ad8f --- /dev/null +++ b/data/b3lyp_pm6/train/002552285-002804369.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5af3e7c4bc561723fe3dba6e6a97210c6e0c69dd205420fda8926861302f2529 +size 4929754857 diff --git a/data/b3lyp_pm6/train/002804370-003018593.json b/data/b3lyp_pm6/train/002804370-003018593.json new file mode 100644 index 0000000000000000000000000000000000000000..4dbc5054769d2c8c20fcbf9750fb9ad5bd44c86d --- /dev/null +++ b/data/b3lyp_pm6/train/002804370-003018593.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3002ef95d74bf99495f22bdf3a3309abd156f18dc22803e4f9ad8e60a937426 +size 5289015126 diff --git a/data/b3lyp_pm6/train/003018594-003242747.json b/data/b3lyp_pm6/train/003018594-003242747.json new file mode 100644 index 0000000000000000000000000000000000000000..1de8f1b74672e94eb225533fa36cf5f70f0baff5 --- /dev/null +++ b/data/b3lyp_pm6/train/003018594-003242747.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a523904a75cd10603c563795b5aeaa82cb27ca885b34afdcc8a15714eacbac5a +size 5746210617 diff --git a/data/b3lyp_pm6/train/003242748-003461775.json b/data/b3lyp_pm6/train/003242748-003461775.json new file mode 100644 index 0000000000000000000000000000000000000000..6220ef6f9534aaf238b010bfd2b9daa5630c80d6 --- /dev/null +++ b/data/b3lyp_pm6/train/003242748-003461775.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:df67e3db358aa73ebf2a135ad9ff6a303aab16d962ce36d812897ddb75ed6164 +size 6010697532 diff --git a/data/b3lyp_pm6/train/003461778-003683221.json b/data/b3lyp_pm6/train/003461778-003683221.json new file mode 100644 index 0000000000000000000000000000000000000000..07b152d41801f4ce131626a26d99e226bde267c9 --- /dev/null +++ b/data/b3lyp_pm6/train/003461778-003683221.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:41109aab89b6ddff43d244fae7b299da2ef64c7e361447499d511eb2a345d477 +size 6008645623 diff --git a/data/b3lyp_pm6/train/003683222-003899013.json b/data/b3lyp_pm6/train/003683222-003899013.json new file mode 100644 index 0000000000000000000000000000000000000000..142b611aa0f6e2a413d2739df9220bbc75ccc2db --- /dev/null +++ b/data/b3lyp_pm6/train/003683222-003899013.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:59e2394279f604932e5ba886c1b144c6e743d9f8e9fd9fc6b413ee62159a13bd +size 5732348526 diff --git a/data/b3lyp_pm6/train/003899016-004119706.json b/data/b3lyp_pm6/train/003899016-004119706.json new file mode 100644 index 0000000000000000000000000000000000000000..b04bad3e758bf8db7b294bac868471b7e58b5617 --- /dev/null +++ b/data/b3lyp_pm6/train/003899016-004119706.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30788b8ff02444a1e33508553f21615beeedc0cfb7cdaf4d39172c2c705535a0 +size 6130588019 diff --git a/data/b3lyp_pm6/train/004119707-004341751.json b/data/b3lyp_pm6/train/004119707-004341751.json new file mode 100644 index 0000000000000000000000000000000000000000..5645efc1fddf2170abf64fced288718985b68ebf --- /dev/null +++ b/data/b3lyp_pm6/train/004119707-004341751.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2a63581086989aee4755b602ed9654868ba43e423efdb1ec01db77faebfdef31 +size 6087583170 diff --git a/data/b3lyp_pm6/train/004341752-004562801.json b/data/b3lyp_pm6/train/004341752-004562801.json new file mode 100644 index 0000000000000000000000000000000000000000..e9d91f4056603fe12e94eae888898d2109ab2846 --- /dev/null +++ b/data/b3lyp_pm6/train/004341752-004562801.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28286ae9e23804a587d47ee7214183234c3df3ab29bd108119438b8568715e5b +size 6009023299 diff --git a/data/b3lyp_pm6/train/004562802-004786579.json b/data/b3lyp_pm6/train/004562802-004786579.json new file mode 100644 index 0000000000000000000000000000000000000000..8cc44ea15b09c2bb67633c8520e70c6a6fafc7e2 --- /dev/null +++ b/data/b3lyp_pm6/train/004562802-004786579.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1232822cd8eed10a97f58e248782d9b69f6a22d88e47d6c9a5e8e923bbdf1b94 +size 5913677442 diff --git a/data/b3lyp_pm6/train/004786580-004997249.json b/data/b3lyp_pm6/train/004786580-004997249.json new file mode 100644 index 0000000000000000000000000000000000000000..b618981ff6a4892b6e116c039e7a4a8467fed328 --- /dev/null +++ b/data/b3lyp_pm6/train/004786580-004997249.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:528d94b5bda795f3790817a6f3b1301bcadccc390d13af415f089d5522841174 +size 5773488830 diff --git a/data/b3lyp_pm6/train/004997250-005220177.json b/data/b3lyp_pm6/train/004997250-005220177.json new file mode 100644 index 0000000000000000000000000000000000000000..930c0c44b9afc5eff9c97f0eff2125e49498d1dd --- /dev/null +++ b/data/b3lyp_pm6/train/004997250-005220177.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:80d0c293e5cda56fe1beacbc22a65a8eec2446da45e72d4a1bfaf6254eb9cf23 +size 6071195329 diff --git a/data/b3lyp_pm6/train/005220178-005478786.json b/data/b3lyp_pm6/train/005220178-005478786.json new file mode 100644 index 0000000000000000000000000000000000000000..453cded3fe2251cf8f4d4aa60cc28effab9ee63c --- /dev/null +++ b/data/b3lyp_pm6/train/005220178-005478786.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5216e67965724b31eb6331356e6b157fc6f3d9e2f32694c4e63583c098e4790a +size 5305569046 diff --git a/data/b3lyp_pm6/train/005478787-005862344.json b/data/b3lyp_pm6/train/005478787-005862344.json new file mode 100644 index 0000000000000000000000000000000000000000..25e67d5912ae03a0b50c637895b4b09266aef32b --- /dev/null +++ b/data/b3lyp_pm6/train/005478787-005862344.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6d49d3244cca80fdd6a1755a275096e56dec8c1e574072ecc1c6cb79c99af1dd +size 5621360197 diff --git a/data/b3lyp_pm6/train/005862345-006190260.json b/data/b3lyp_pm6/train/005862345-006190260.json new file mode 100644 index 0000000000000000000000000000000000000000..c9b0ec3abe92ab9c27625ebc4faa53be34a26e91 --- /dev/null +++ b/data/b3lyp_pm6/train/005862345-006190260.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb4805b7af972fe2c8baeef430218ec8a81e3f7fb86cbf4e44e48ba9b485b98e +size 5746551191 diff --git a/data/b3lyp_pm6/train/006190261-006504210.json b/data/b3lyp_pm6/train/006190261-006504210.json new file mode 100644 index 0000000000000000000000000000000000000000..0d3da68d60b685bef223ac1b8a6f2bed1205bdc2 --- /dev/null +++ b/data/b3lyp_pm6/train/006190261-006504210.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6028508dd24349e47f1a36b9197789709283643f3030586af5229a8e892b488 +size 5621446234 diff --git a/data/b3lyp_pm6/train/006504211-006826336.json b/data/b3lyp_pm6/train/006504211-006826336.json new file mode 100644 index 0000000000000000000000000000000000000000..66e033a7bed9a079a01f1e9829558be1c7967277 --- /dev/null +++ b/data/b3lyp_pm6/train/006504211-006826336.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:adbf285da4828ec30a952760dc03e21dc42c5ccfc05599b53305a2992af0793f +size 6771936629 diff --git a/data/b3lyp_pm6/train/006826337-007176354.json b/data/b3lyp_pm6/train/006826337-007176354.json new file mode 100644 index 0000000000000000000000000000000000000000..14073ffcd0b769516d5a6f039f5b522906b27383 --- /dev/null +++ b/data/b3lyp_pm6/train/006826337-007176354.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f2f95cf3232b12970a1a2c60cd7054002fa60ed038541d4759b94c333a8a0919 +size 5189970736 diff --git a/data/b3lyp_pm6/train/007176355-007449540.json b/data/b3lyp_pm6/train/007176355-007449540.json new file mode 100644 index 0000000000000000000000000000000000000000..cf2331e587df20e788c920ff29a4d07cab45e459 --- /dev/null +++ b/data/b3lyp_pm6/train/007176355-007449540.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:16d87305ab75b1326e0651f65aa506c70fa8d6770a94204e74e990717db5bf67 +size 5308142341 diff --git a/data/b3lyp_pm6/train/007449541-007683235.json b/data/b3lyp_pm6/train/007449541-007683235.json new file mode 100644 index 0000000000000000000000000000000000000000..cf96623514e4142ffe28f96a67ae2788f64eee25 --- /dev/null +++ b/data/b3lyp_pm6/train/007449541-007683235.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7ed332204b28301233a1ce027693004f754ea5f967d75eefd6a924cffc7b306 +size 5271990384 diff --git a/data/b3lyp_pm6/train/007683236-007896656.json b/data/b3lyp_pm6/train/007683236-007896656.json new file mode 100644 index 0000000000000000000000000000000000000000..01060190c2f69d2d667f095fe7595149920c796e --- /dev/null +++ b/data/b3lyp_pm6/train/007683236-007896656.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:55758549dccfa777075ed5eae115cc581c927bc5ec548e3464e14b99070be63e +size 5249357801 diff --git a/data/b3lyp_pm6/train/007896657-008126070.json b/data/b3lyp_pm6/train/007896657-008126070.json new file mode 100644 index 0000000000000000000000000000000000000000..a4d078884f35effcddbbd83957ae1a316e045540 --- /dev/null +++ b/data/b3lyp_pm6/train/007896657-008126070.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:46b23ccd08795865586698cf07a373dad3d49efffa91614e738ed72c5f877e1d +size 5284579662 diff --git a/data/b3lyp_pm6/train/008126072-008348110.json b/data/b3lyp_pm6/train/008126072-008348110.json new file mode 100644 index 0000000000000000000000000000000000000000..b18a53de052cd92b5d086498fd4e0931888f5dba --- /dev/null +++ b/data/b3lyp_pm6/train/008126072-008348110.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d99efbc8815c15ee1183bb1c33852b6b6331524281c4410db250d31ec7e676f5 +size 5282757647 diff --git a/data/b3lyp_pm6/train/008348112-008584961.json b/data/b3lyp_pm6/train/008348112-008584961.json new file mode 100644 index 0000000000000000000000000000000000000000..c8a695ba7d240edcc35e308f98c2190903ec7780 --- /dev/null +++ b/data/b3lyp_pm6/train/008348112-008584961.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:53be48ecde5988c447b0709269add73a84604460f0f2ecaf74da3517c6c740e8 +size 5300628116 diff --git a/data/b3lyp_pm6/train/008584963-008835466.json b/data/b3lyp_pm6/train/008584963-008835466.json new file mode 100644 index 0000000000000000000000000000000000000000..0fd5c0983684ad50795ac1a91df861df4ccc6342 --- /dev/null +++ b/data/b3lyp_pm6/train/008584963-008835466.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4cecf57988c2930c2cacb7402fd6b5f868453d00665a68502d08d585d51903d2 +size 5274357227 diff --git a/data/b3lyp_pm6/train/008835467-009074444.json b/data/b3lyp_pm6/train/008835467-009074444.json new file mode 100644 index 0000000000000000000000000000000000000000..a4603dfaa17bc29026c5862da89690297758bdae --- /dev/null +++ b/data/b3lyp_pm6/train/008835467-009074444.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:10f4573bdbdac6074270385ac77a7c7b7c5e9e4c6e26c3697c2508fa34a0c255 +size 5273330373 diff --git a/data/b3lyp_pm6/train/009074445-009317709.json b/data/b3lyp_pm6/train/009074445-009317709.json new file mode 100644 index 0000000000000000000000000000000000000000..9d7d5b69a4a4e76201be2afb788a3c778be6dfba --- /dev/null +++ b/data/b3lyp_pm6/train/009074445-009317709.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e2bbf3ccee3a7297ed8ff2e0653e99c784f337438d2a7b54c85be17245979a08 +size 5228606102 diff --git a/data/b3lyp_pm6/train/009317711-009561456.json b/data/b3lyp_pm6/train/009317711-009561456.json new file mode 100644 index 0000000000000000000000000000000000000000..04546cd6844c7c8c6c5e56bc31d06e36c5fe881f --- /dev/null +++ b/data/b3lyp_pm6/train/009317711-009561456.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:824f5266d9d8696647ffbc203d93aacf90bf79d7c01bb9ed98c2c83c2c461b42 +size 5394647684 diff --git a/data/b3lyp_pm6/train/009561457-009856050.json b/data/b3lyp_pm6/train/009561457-009856050.json new file mode 100644 index 0000000000000000000000000000000000000000..fa23270d70dc4bfaf6dbefb8e820988769a453d1 --- /dev/null +++ b/data/b3lyp_pm6/train/009561457-009856050.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38418426c429443a3a66e9ebad83f50af4873a236c887b8363f3570d6b27e781 +size 5646861714 diff --git a/data/b3lyp_pm6/train/009856051-010085437.json b/data/b3lyp_pm6/train/009856051-010085437.json new file mode 100644 index 0000000000000000000000000000000000000000..1fa1435da9e31b1bd0f56e7174dfb3715c3c86d0 --- /dev/null +++ b/data/b3lyp_pm6/train/009856051-010085437.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c90edf68cd3f927bdc4ad82f25f9988de2bd22a00603d78f700bf3254fa9972 +size 5931279676 diff --git a/data/b3lyp_pm6/train/010085438-010311631.json b/data/b3lyp_pm6/train/010085438-010311631.json new file mode 100644 index 0000000000000000000000000000000000000000..1fdec29c4862864730b59469f2298b0c28cdc47e --- /dev/null +++ b/data/b3lyp_pm6/train/010085438-010311631.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0f11d70370c238b5e0b0173505c71d856e6fc74e3764f31a80ca8a8bd55c7877 +size 6547628470 diff --git a/data/b3lyp_pm6/train/010311632-010542012.json b/data/b3lyp_pm6/train/010311632-010542012.json new file mode 100644 index 0000000000000000000000000000000000000000..1bfe551e8ebfcf672ee2ab9b118c43dc55d63699 --- /dev/null +++ b/data/b3lyp_pm6/train/010311632-010542012.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9782689c33e3e54d197b335f9603c543986ffebd425785b90ece2c5b94e98d24 +size 5743705766 diff --git a/data/b3lyp_pm6/train/010542013-010773379.json b/data/b3lyp_pm6/train/010542013-010773379.json new file mode 100644 index 0000000000000000000000000000000000000000..a536b6ee24c583b4be15c5cb3c1c9c6100d441f0 --- /dev/null +++ b/data/b3lyp_pm6/train/010542013-010773379.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e83a843df1d9964d8a73c85ad96add816530bca4a0710b71dd17f02562d0bc28 +size 5598778316 diff --git a/data/b3lyp_pm6/train/010773380-011009162.json b/data/b3lyp_pm6/train/010773380-011009162.json new file mode 100644 index 0000000000000000000000000000000000000000..1e9e5e2d402c5af565ebcb74ffa332f4ab92801b --- /dev/null +++ b/data/b3lyp_pm6/train/010773380-011009162.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b51658c0fdc03d7e20c6cc6697ef8b18d7d969c2aef3e15002b9799ae069dbb +size 5268839821 diff --git a/data/b3lyp_pm6/train/011009163-011244431.json b/data/b3lyp_pm6/train/011009163-011244431.json new file mode 100644 index 0000000000000000000000000000000000000000..7603b94d408f2a7b7da617e02bacc773b04d0a6a --- /dev/null +++ b/data/b3lyp_pm6/train/011009163-011244431.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5fb14151051152e8b7049e6ba1e742c338cad1651e8ddc3ffa9ece471a4d31e1 +size 5437723730 diff --git a/data/b3lyp_pm6/train/011244432-011474897.json b/data/b3lyp_pm6/train/011244432-011474897.json new file mode 100644 index 0000000000000000000000000000000000000000..4ab0b7609268a9d9e8adde372c6ca9d4105ef679 --- /dev/null +++ b/data/b3lyp_pm6/train/011244432-011474897.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:15518d56260ebbb60c04bf4a8a936d0b8611799a2099a2b734ba754dd2414483 +size 5747226035 diff --git a/data/b3lyp_pm6/train/011474898-011701281.json b/data/b3lyp_pm6/train/011474898-011701281.json new file mode 100644 index 0000000000000000000000000000000000000000..9214c73f53d7a08b052e26134ab9b1eb900efa96 --- /dev/null +++ b/data/b3lyp_pm6/train/011474898-011701281.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c3f10b3b6cf51b193d67c8108b7ec8087b3aac332dc423ef2306ad750182706e +size 6162672272 diff --git a/data/b3lyp_pm6/train/011701282-011952003.json b/data/b3lyp_pm6/train/011701282-011952003.json new file mode 100644 index 0000000000000000000000000000000000000000..99f4a1ff8ff2a205af053391e5f73e2a6775851c --- /dev/null +++ b/data/b3lyp_pm6/train/011701282-011952003.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a88da835a3dc88ff6f99918562f853c6f2a04f65756e8dbbc9b256dadb018fbc +size 5716553376 diff --git a/data/b3lyp_pm6/train/011952004-012519139.json b/data/b3lyp_pm6/train/011952004-012519139.json new file mode 100644 index 0000000000000000000000000000000000000000..3a47f5d75b855f245d5673948d22a6a6d6e4a57f --- /dev/null +++ b/data/b3lyp_pm6/train/011952004-012519139.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:699534f3bdbbff53af442b6cf97796032edbe2536869cd548572003a16df8b79 +size 4677450420 diff --git a/data/b3lyp_pm6/train/012519140-013258253.json b/data/b3lyp_pm6/train/012519140-013258253.json new file mode 100644 index 0000000000000000000000000000000000000000..2283b3de70039068e201b7de48bce30beef0b56a --- /dev/null +++ b/data/b3lyp_pm6/train/012519140-013258253.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45121fcf46995a465884b89bddb67c634d49c32c727b1df78e947ba40a7f098d +size 4088017017 diff --git a/data/b3lyp_pm6/train/013258290-014116756.json b/data/b3lyp_pm6/train/013258290-014116756.json new file mode 100644 index 0000000000000000000000000000000000000000..8a67e47edd82cc12dbeecd3a565f962b837ceb2b --- /dev/null +++ b/data/b3lyp_pm6/train/013258290-014116756.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e4b93237537f44a75f32fcbb56b322d3c30f8eb7e25c9cdf92aad9d7bd890887 +size 4342602421 diff --git a/data/b3lyp_pm6/train/014116820-015061896.json b/data/b3lyp_pm6/train/014116820-015061896.json new file mode 100644 index 0000000000000000000000000000000000000000..0adf903cd41af4980dd06f25f95a9607455f6e46 --- /dev/null +++ b/data/b3lyp_pm6/train/014116820-015061896.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dfb93b435be496ba13ad24e15bd29de723f41fd0ded80d989e234842d17720f8 +size 4693938287 diff --git a/data/b3lyp_pm6/train/015061897-015767391.json b/data/b3lyp_pm6/train/015061897-015767391.json new file mode 100644 index 0000000000000000000000000000000000000000..6ea923f64038fc1b53539d95b54870461fbdf321 --- /dev/null +++ b/data/b3lyp_pm6/train/015061897-015767391.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e0aae4d0428f234dcdaef847527cb8b0044b7c98b67881edbdc4954abe080c4f +size 4838181773 diff --git a/data/b3lyp_pm6/train/015767396-016203391.json b/data/b3lyp_pm6/train/015767396-016203391.json new file mode 100644 index 0000000000000000000000000000000000000000..56fbcc420f04232b50f6784b9a79508248282f62 --- /dev/null +++ b/data/b3lyp_pm6/train/015767396-016203391.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:06c6256e6eec5a818c6de0833ac97eefd24c08ded4b63864c311c4e0aa47a85b +size 5903533568 diff --git a/data/b3lyp_pm6/train/016203393-016418667.json b/data/b3lyp_pm6/train/016203393-016418667.json new file mode 100644 index 0000000000000000000000000000000000000000..038ddbeae54d2034cf2dbf9e0582e948783b1bb7 --- /dev/null +++ b/data/b3lyp_pm6/train/016203393-016418667.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb5a91557f8f1741c7347fe6aba4a89516b9d7eae089caeb989d49a29fff46b5 +size 5885611102 diff --git a/data/b3lyp_pm6/train/016418668-016622411.json b/data/b3lyp_pm6/train/016418668-016622411.json new file mode 100644 index 0000000000000000000000000000000000000000..db38740a1f7ec8e8c980f0c74551af27666df358 --- /dev/null +++ b/data/b3lyp_pm6/train/016418668-016622411.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a90a52fe0b222b32ad88cf22394903a6d43d2c2d61bc54b7dea0bfcad1f9703e +size 5872252357 diff --git a/data/b3lyp_pm6/train/016622412-016888132.json b/data/b3lyp_pm6/train/016622412-016888132.json new file mode 100644 index 0000000000000000000000000000000000000000..952f5cc95be0763c822aa66a9bb038f0db19c499 --- /dev/null +++ b/data/b3lyp_pm6/train/016622412-016888132.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:94cbc6d327650e0ca02d83bcd162ae98fc783444e83547b463a023dca4c25026 +size 5553379269 diff --git a/data/b3lyp_pm6/train/016888133-017126668.json b/data/b3lyp_pm6/train/016888133-017126668.json new file mode 100644 index 0000000000000000000000000000000000000000..9fcd2e52331ea9ad2edb030a39d69daef8c47e71 --- /dev/null +++ b/data/b3lyp_pm6/train/016888133-017126668.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b5738be7116de07db0d5f3652899d39c5217956fc06c1cd86d7a199a2a41f5d6 +size 5974711989 diff --git a/data/b3lyp_pm6/train/017126669-017379702.json b/data/b3lyp_pm6/train/017126669-017379702.json new file mode 100644 index 0000000000000000000000000000000000000000..5df680eafb3c37e5aef2eb6e8187eee6d0e6b6b7 --- /dev/null +++ b/data/b3lyp_pm6/train/017126669-017379702.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3dfd609afce3ef557cffd5418681695767d8618003d37f9fe816b619dd54ef85 +size 5663547430 diff --git a/data/b3lyp_pm6/train/017379703-017584491.json b/data/b3lyp_pm6/train/017379703-017584491.json new file mode 100644 index 0000000000000000000000000000000000000000..678535e5ebc69838f5dd382f8e6a0ff4f6aa0dd8 --- /dev/null +++ b/data/b3lyp_pm6/train/017379703-017584491.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d422b12edcdcb7d759faf2821f706066845c8e4140d81340f3c1f13d16798dc8 +size 5457851127 diff --git a/data/b3lyp_pm6/train/017584492-018042736.json b/data/b3lyp_pm6/train/017584492-018042736.json new file mode 100644 index 0000000000000000000000000000000000000000..9b577de000fa3aaf940c77bea99c0179a787ceb5 --- /dev/null +++ b/data/b3lyp_pm6/train/017584492-018042736.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d5fef6fca4c5877c7cac90d0672e4e8a3a4cb02c732d47e425b8972d34beb717 +size 5782483110 diff --git a/data/b3lyp_pm6/train/018042737-018248992.json b/data/b3lyp_pm6/train/018042737-018248992.json new file mode 100644 index 0000000000000000000000000000000000000000..a08c36afb73255cdc143b5f0d76ffd7e155567b0 --- /dev/null +++ b/data/b3lyp_pm6/train/018042737-018248992.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88cca8c424554c18c255384cd98f09f6c00ba003c42ab0ef620352ba58b41932 +size 5919081339 diff --git a/data/b3lyp_pm6/train/018248993-018501518.json b/data/b3lyp_pm6/train/018248993-018501518.json new file mode 100644 index 0000000000000000000000000000000000000000..e30c1fdd0f3f81c06c95cf3f844390f9c7675c25 --- /dev/null +++ b/data/b3lyp_pm6/train/018248993-018501518.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bd642e5b18b575d514100685a951c1915ec6e6ebdf73b2141bf1bba78c1b0b1d +size 6029912817 diff --git a/data/b3lyp_pm6/train/018501519-018777647.json b/data/b3lyp_pm6/train/018501519-018777647.json new file mode 100644 index 0000000000000000000000000000000000000000..0e817ea214b787877eacebc298503fc8db10262e --- /dev/null +++ b/data/b3lyp_pm6/train/018501519-018777647.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:65c37e2687e768bb585da296e4d2af8f747f566ebb3ccbdf9fd63aafb827b391 +size 5650377535 diff --git a/data/b3lyp_pm6/train/018777648-019029724.json b/data/b3lyp_pm6/train/018777648-019029724.json new file mode 100644 index 0000000000000000000000000000000000000000..b3e90fb240d098ef847e0ab3b1adf82fe71d0c16 --- /dev/null +++ b/data/b3lyp_pm6/train/018777648-019029724.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:152307cc0ef5e401a106093c6b0588ca60ad3fc11d180036aea80528c5f0bd30 +size 5808878302 diff --git a/data/b3lyp_pm6/train/019029725-019264033.json b/data/b3lyp_pm6/train/019029725-019264033.json new file mode 100644 index 0000000000000000000000000000000000000000..a45ed5018bb849fd555d7e1ef13baf2f698e097b --- /dev/null +++ b/data/b3lyp_pm6/train/019029725-019264033.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:600afd4cce7a58b69bc5a15ea4c72c18404753c46200b37d782d068360bfead0 +size 6061533398 diff --git a/data/b3lyp_pm6/train/019264034-019488507.json b/data/b3lyp_pm6/train/019264034-019488507.json new file mode 100644 index 0000000000000000000000000000000000000000..3d39ef449e9914f9bb83ebca605cba1dfcd35d86 --- /dev/null +++ b/data/b3lyp_pm6/train/019264034-019488507.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3c2c55514bb8fe4a112e3a8d80db548f1fb0ba7c11adb71a70d8f88ec3fa57ab +size 5913187706 diff --git a/data/b3lyp_pm6/train/019488508-019703067.json b/data/b3lyp_pm6/train/019488508-019703067.json new file mode 100644 index 0000000000000000000000000000000000000000..1eb30051fa229f7eb028038e3366aebbd09c9e64 --- /dev/null +++ b/data/b3lyp_pm6/train/019488508-019703067.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:528f76a6af685b915caff20f7c71a2522cc6781d3e674eb6ff8fdba6813f1989 +size 5417623518 diff --git a/data/b3lyp_pm6/train/019703069-019986827.json b/data/b3lyp_pm6/train/019703069-019986827.json new file mode 100644 index 0000000000000000000000000000000000000000..468bc19060ca13e6901215d4bb180e6ecef44643 --- /dev/null +++ b/data/b3lyp_pm6/train/019703069-019986827.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:47f941222d00543546c62e3c51e9c3821190b256cf0ca86b490dc7e4678a1bfa +size 5510144266 diff --git a/data/b3lyp_pm6/train/019986828-020253759.json b/data/b3lyp_pm6/train/019986828-020253759.json new file mode 100644 index 0000000000000000000000000000000000000000..20d7273f386b145cb2fc65f7158b88dfbe26dcc5 --- /dev/null +++ b/data/b3lyp_pm6/train/019986828-020253759.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02a5851cb46a5568eb4b224e55393093a167bec099631fbfd6d5c90070c6b04f +size 5497346007 diff --git a/data/b3lyp_pm6/train/020253760-020549110.json b/data/b3lyp_pm6/train/020253760-020549110.json new file mode 100644 index 0000000000000000000000000000000000000000..1d2548c907572677a2a7acd1cacb48c561d5d4a9 --- /dev/null +++ b/data/b3lyp_pm6/train/020253760-020549110.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:513a93db7d1e2fa1cae7be05303db010cf57ccd15aa0a74e013df6ad19f3611d +size 4804450037 diff --git a/data/b3lyp_pm6/train/020549112-020823893.json b/data/b3lyp_pm6/train/020549112-020823893.json new file mode 100644 index 0000000000000000000000000000000000000000..616672b934aab0efabff662694dd45391289bc5f --- /dev/null +++ b/data/b3lyp_pm6/train/020549112-020823893.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b597637523ee96eba133417bd49ad3553b561bc3f10edbe4d8365727037fe3b3 +size 5707602220 diff --git a/data/b3lyp_pm6/train/020823895-021041615.json b/data/b3lyp_pm6/train/020823895-021041615.json new file mode 100644 index 0000000000000000000000000000000000000000..23fe2b4e34feba8dd7e007259479d1bce95a2866 --- /dev/null +++ b/data/b3lyp_pm6/train/020823895-021041615.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b5d03ce261c5470ab1c86617518cd04be546c1717a06275a8bd868a6c3248599 +size 5818863213 diff --git a/data/b3lyp_pm6/train/021041616-021320960.json b/data/b3lyp_pm6/train/021041616-021320960.json new file mode 100644 index 0000000000000000000000000000000000000000..c4831924de4e9e776922b18ffd7525a5f318c332 --- /dev/null +++ b/data/b3lyp_pm6/train/021041616-021320960.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:757f81cd595a8feec3d11f54d05f7e06732cd1bc9cb02161e821d622ed9561e7 +size 5559237626 diff --git a/data/b3lyp_pm6/train/021320963-021612445.json b/data/b3lyp_pm6/train/021320963-021612445.json new file mode 100644 index 0000000000000000000000000000000000000000..b308251255db6fb364db741312a53cebf7375a11 --- /dev/null +++ b/data/b3lyp_pm6/train/021320963-021612445.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:21a87327846e610e30c4849467e10ddfa796ff952b096ea6607163d47a5f7c4f +size 5055406874 diff --git a/data/b3lyp_pm6/train/021612446-021938774.json b/data/b3lyp_pm6/train/021612446-021938774.json new file mode 100644 index 0000000000000000000000000000000000000000..2a527661849d011c3f28abcbcfecd4cda70330db --- /dev/null +++ b/data/b3lyp_pm6/train/021612446-021938774.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a89c09827366d00b6a6376b439bb3d6a00e443b1130d911ae829e1aa1b1f8ae +size 4920374836 diff --git a/data/b3lyp_pm6/train/021938775-022224336.json b/data/b3lyp_pm6/train/021938775-022224336.json new file mode 100644 index 0000000000000000000000000000000000000000..2f83bf192e4e59a2b40ac319f5fde7727590cd87 --- /dev/null +++ b/data/b3lyp_pm6/train/021938775-022224336.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b37884944de8496da1add8945f952813284768fbd75956d6c4c68b4ab48ff249 +size 5557025684 diff --git a/data/b3lyp_pm6/train/022224337-022517040.json b/data/b3lyp_pm6/train/022224337-022517040.json new file mode 100644 index 0000000000000000000000000000000000000000..7ab715b1cc4a56c6722180167db7cafb29e9bb25 --- /dev/null +++ b/data/b3lyp_pm6/train/022224337-022517040.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:261226553d72e296d70ffa81fa0bbd238fbcff53490548447e5b778963bc9a4d +size 5546766816 diff --git a/data/b3lyp_pm6/train/022517041-022774225.json b/data/b3lyp_pm6/train/022517041-022774225.json new file mode 100644 index 0000000000000000000000000000000000000000..09e6cbca66546ea959f1fc57bf3e002b25f57c07 --- /dev/null +++ b/data/b3lyp_pm6/train/022517041-022774225.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:faa1c6f3eb2d6a136b5f8f4b0ef76a3ef65c1b6f36332593f40af8eefa9723d3 +size 5552178601 diff --git a/data/b3lyp_pm6/train/022774226-023098135.json b/data/b3lyp_pm6/train/022774226-023098135.json new file mode 100644 index 0000000000000000000000000000000000000000..10ac8af3218683ba485101a8f124b18d1727d033 --- /dev/null +++ b/data/b3lyp_pm6/train/022774226-023098135.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3cd53b91978d1445af243b2a83c41e5d700e7b4011e28a26d9a90fc98cfc663d +size 5662501413 diff --git a/data/b3lyp_pm6/train/023098136-023422039.json b/data/b3lyp_pm6/train/023098136-023422039.json new file mode 100644 index 0000000000000000000000000000000000000000..5e2586269e7e0ab7c6979c66c47a85569c77201a --- /dev/null +++ b/data/b3lyp_pm6/train/023098136-023422039.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:694d75347f5c4613827e0240ea30646fb80be9b65510c530e59756b6be059f09 +size 5282595331 diff --git a/data/b3lyp_pm6/train/023422041-023695669.json b/data/b3lyp_pm6/train/023422041-023695669.json new file mode 100644 index 0000000000000000000000000000000000000000..5887910728e00c489fb05a3f5a25f889849bc738 --- /dev/null +++ b/data/b3lyp_pm6/train/023422041-023695669.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2798ace88e4c6c3ee0086a25438f054b984a922ef852c32bf779f4a5a8670002 +size 5574701487 diff --git a/data/b3lyp_pm6/train/023695704-023957050.json b/data/b3lyp_pm6/train/023695704-023957050.json new file mode 100644 index 0000000000000000000000000000000000000000..02e95bfdd04a152755609797a0dc2c56255d6789 --- /dev/null +++ b/data/b3lyp_pm6/train/023695704-023957050.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f2845dcaa21bfed58e0dfad4f0477ba5c2cc619507e850cfc436d6cbb7ac571f +size 6748367720 diff --git a/data/b3lyp_pm6/train/023957051-024209590.json b/data/b3lyp_pm6/train/023957051-024209590.json new file mode 100644 index 0000000000000000000000000000000000000000..ca671459f9dedc0b2d1711e4225f8c7dd2d8caed --- /dev/null +++ b/data/b3lyp_pm6/train/023957051-024209590.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8075d6c35cdda6f732a6e2ae1b2c41c15fbdbc0c4aaf6664d8aa0d8664b6b3ab +size 6766751083 diff --git a/data/b3lyp_pm6/train/024209591-024428440.json b/data/b3lyp_pm6/train/024209591-024428440.json new file mode 100644 index 0000000000000000000000000000000000000000..3a0500363cdc9c983afef8bab1f2e54a90b7bb3b --- /dev/null +++ b/data/b3lyp_pm6/train/024209591-024428440.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c1e545cb5655ee3fe55e663859dbfa31ce31f8bbf559828e4a12b855618550ba +size 5585007017 diff --git a/data/b3lyp_pm6/train/024428441-024629875.json b/data/b3lyp_pm6/train/024428441-024629875.json new file mode 100644 index 0000000000000000000000000000000000000000..b93a1bec7fffde44f9c609e4d2cf40c80132c0fa --- /dev/null +++ b/data/b3lyp_pm6/train/024428441-024629875.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:79a5b17aebf0f27354292282c9fa231705ec796fb1cf0881db086b1d018831d1 +size 5868319186 diff --git a/data/b3lyp_pm6/train/024629876-024843982.json b/data/b3lyp_pm6/train/024629876-024843982.json new file mode 100644 index 0000000000000000000000000000000000000000..9b6af1fd1a629648a5a685cd5a4afa364868f323 --- /dev/null +++ b/data/b3lyp_pm6/train/024629876-024843982.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6d95b05ca2a6d779cef64867b0de51a1ae82a321d0a82af4dfb56dcbceb98dc9 +size 5552374579 diff --git a/data/b3lyp_pm6/train/024843983-025069869.json b/data/b3lyp_pm6/train/024843983-025069869.json new file mode 100644 index 0000000000000000000000000000000000000000..b619a40a508af40f328ad65b45401ef77e0245fb --- /dev/null +++ b/data/b3lyp_pm6/train/024843983-025069869.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2571cf2f685fde91e254fff737eeee1497949acb1736570e69d1a7abc7eb372d +size 6084709305 diff --git a/data/b3lyp_pm6/train/025069870-025340337.json b/data/b3lyp_pm6/train/025069870-025340337.json new file mode 100644 index 0000000000000000000000000000000000000000..fab65f5c5226dac0ab9babc2367745c66917e719 --- /dev/null +++ b/data/b3lyp_pm6/train/025069870-025340337.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:74f973671ed6a1d316eec218a8cf397298ccb8e8e2911423839df7b63cb37706 +size 6240634117 diff --git a/data/b3lyp_pm6/train/025340338-025684809.json b/data/b3lyp_pm6/train/025340338-025684809.json new file mode 100644 index 0000000000000000000000000000000000000000..e17655b012120ebadb8f17fd11e1ca641495840f --- /dev/null +++ b/data/b3lyp_pm6/train/025340338-025684809.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0996aa53a93dc3bda442aa279f61f3adf81f0bb836c5b893e0b08b5bc1b2f1ca +size 5738039344 diff --git a/data/b3lyp_pm6/train/025684810-026210309.json b/data/b3lyp_pm6/train/025684810-026210309.json new file mode 100644 index 0000000000000000000000000000000000000000..4fb4b12904d74a7018aa4734a9fddea8e0e08c5c --- /dev/null +++ b/data/b3lyp_pm6/train/025684810-026210309.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:44d394ebe44395013647ca9154db3442736d4ce884e0f8aece283785f541b5ed +size 5841283051 diff --git a/data/b3lyp_pm6/train/026210317-026862532.json b/data/b3lyp_pm6/train/026210317-026862532.json new file mode 100644 index 0000000000000000000000000000000000000000..a156a951dd4117ab72a1d53e16aff124d5bca977 --- /dev/null +++ b/data/b3lyp_pm6/train/026210317-026862532.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b4e5ae03776919d775f305f6e8647e934d8be9bb213377546a9cd30848faf563 +size 5781394056 diff --git a/data/b3lyp_pm6/train/026862533-027714305.json b/data/b3lyp_pm6/train/026862533-027714305.json new file mode 100644 index 0000000000000000000000000000000000000000..059967d768e5df1492e41ed8d2920579660cf590 --- /dev/null +++ b/data/b3lyp_pm6/train/026862533-027714305.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:72c253cbaea50f7dfb5b5c94489049835f78fa92a9a58f586671345f3332e76d +size 5620126373 diff --git a/data/b3lyp_pm6/train/027714325-028367889.json b/data/b3lyp_pm6/train/027714325-028367889.json new file mode 100644 index 0000000000000000000000000000000000000000..839b8beb2d996008592d5ae9e754f065ee5e4178 --- /dev/null +++ b/data/b3lyp_pm6/train/027714325-028367889.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:318e4a88138ffc296186a90a3de20e46bb6b00f773f765574e428e34c274a32e +size 5043036767 diff --git a/data/b3lyp_pm6/train/028367890-028781381.json b/data/b3lyp_pm6/train/028367890-028781381.json new file mode 100644 index 0000000000000000000000000000000000000000..793c14869c5ac48096b18417fe76cb232dc969b5 --- /dev/null +++ b/data/b3lyp_pm6/train/028367890-028781381.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:626f9036b399454afb770606e389ca699b9c9843125213c58655872c671809ea +size 4641424705 diff --git a/data/b3lyp_pm6/train/028781382-029340286.json b/data/b3lyp_pm6/train/028781382-029340286.json new file mode 100644 index 0000000000000000000000000000000000000000..2926a8600bf11ed998cbcd6068318d9aa907ccf2 --- /dev/null +++ b/data/b3lyp_pm6/train/028781382-029340286.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1cacf7168f8ba064f53022c45489bf9d8158f4b8624b7c53eebbe4247bdd95d5 +size 5027495780 diff --git a/data/b3lyp_pm6/train/029340288-030252867.json b/data/b3lyp_pm6/train/029340288-030252867.json new file mode 100644 index 0000000000000000000000000000000000000000..69bce0cdc2a7c0d39704285a1638a813145e9ee6 --- /dev/null +++ b/data/b3lyp_pm6/train/029340288-030252867.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3723bd1f614fb2c3774dbef81f08881bd6495e8cee89f6d412564d9f4e35ef9c +size 5495365913 diff --git a/data/b3lyp_pm6/train/030252869-031128101.json b/data/b3lyp_pm6/train/030252869-031128101.json new file mode 100644 index 0000000000000000000000000000000000000000..4060187e74035a42ce4299c0f6a29fca15023128 --- /dev/null +++ b/data/b3lyp_pm6/train/030252869-031128101.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:530b88193e711cbe3f45b04dbd9bb5e0cfb7a9bd959903d2f6529c1671d22732 +size 5727001351 diff --git a/data/b3lyp_pm6/train/031128104-032521525.json b/data/b3lyp_pm6/train/031128104-032521525.json new file mode 100644 index 0000000000000000000000000000000000000000..f8e2bc99c99a56a3556d6392096728627c4f1493 --- /dev/null +++ b/data/b3lyp_pm6/train/031128104-032521525.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0b5f74251aca2c4d741ecb7c4aec78d2ed245ce1223ca67d28dd349e0d005ce4 +size 5629330658 diff --git a/data/b3lyp_pm6/train/032521528-034626919.json b/data/b3lyp_pm6/train/032521528-034626919.json new file mode 100644 index 0000000000000000000000000000000000000000..d13275517162daa9cba4117fb8de183d6b718c30 --- /dev/null +++ b/data/b3lyp_pm6/train/032521528-034626919.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:44c8763c1fe3f44933184576c15153ec589de5470585248602935fcc59fa0250 +size 5497384751 diff --git a/data/b3lyp_pm6/train/034626922-036185297.json b/data/b3lyp_pm6/train/034626922-036185297.json new file mode 100644 index 0000000000000000000000000000000000000000..3fd4c9ac828946242041a28da66403e2702c59ec --- /dev/null +++ b/data/b3lyp_pm6/train/034626922-036185297.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73e37c55b661b8e2af59dd3350a8fa3b1b59803d47300cb96861a6fde20dfabc +size 5536068220 diff --git a/data/b3lyp_pm6/train/036185344-038234901.json b/data/b3lyp_pm6/train/036185344-038234901.json new file mode 100644 index 0000000000000000000000000000000000000000..0e16101f1dedd9c561323510c8f92a0381142e1b --- /dev/null +++ b/data/b3lyp_pm6/train/036185344-038234901.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3707371dec01fc362274c0638bfc4fd2fd2a59c752b80cd88aba37d418972a6a +size 5578445331 diff --git a/data/b3lyp_pm6/train/038234918-039406494.json b/data/b3lyp_pm6/train/038234918-039406494.json new file mode 100644 index 0000000000000000000000000000000000000000..7d04b6db883dcad6204bd8c0b051bbb65e9ac97c --- /dev/null +++ b/data/b3lyp_pm6/train/038234918-039406494.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1c214198f3c436e4047ca07524ca433ee90f4894bc07c95e3e50af87ff9d5935 +size 5049755677 diff --git a/data/b3lyp_pm6/train/039406497-040154274.json b/data/b3lyp_pm6/train/039406497-040154274.json new file mode 100644 index 0000000000000000000000000000000000000000..0304dec9059bb2e74b30362da0c64778d6a23cca --- /dev/null +++ b/data/b3lyp_pm6/train/039406497-040154274.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f1cc3b79d6937bf6f2144b3b5800acfacceeb6c46b05f62ff55a988f692731b7 +size 5376575256 diff --git a/data/b3lyp_pm6/train/040154275-040743801.json b/data/b3lyp_pm6/train/040154275-040743801.json new file mode 100644 index 0000000000000000000000000000000000000000..96b66c656aae8ae2d175c1ecf9ce4fd0e70e0e46 --- /dev/null +++ b/data/b3lyp_pm6/train/040154275-040743801.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ac438ab157cf8e632c927a339d7bbb60f43fd05592093fae25154c7d5073ed43 +size 5366728695 diff --git a/data/b3lyp_pm6/train/040743804-041114772.json b/data/b3lyp_pm6/train/040743804-041114772.json new file mode 100644 index 0000000000000000000000000000000000000000..2f21904809d895dfe418479a3820184125d0a04c --- /dev/null +++ b/data/b3lyp_pm6/train/040743804-041114772.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bf5811ff361361814a27aa548fefc294f2e3c1fcbf77aa157dd0adaad928d67e +size 6033311667 diff --git a/data/b3lyp_pm6/train/041114773-041733629.json b/data/b3lyp_pm6/train/041114773-041733629.json new file mode 100644 index 0000000000000000000000000000000000000000..51f61401546677e8f36a06cab655f2b1d9a896a3 --- /dev/null +++ b/data/b3lyp_pm6/train/041114773-041733629.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8803d7aaaacf4bc30eac3aaed690552bac971d2a41e8ccd3bd55e3c07a61a8de +size 5875666182 diff --git a/data/b3lyp_pm6/train/041733630-042391116.json b/data/b3lyp_pm6/train/041733630-042391116.json new file mode 100644 index 0000000000000000000000000000000000000000..9535eca45d01266d72f642ca578a95558a6c28fd --- /dev/null +++ b/data/b3lyp_pm6/train/041733630-042391116.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:374ba93d56e58fa9adeb27abeeb52dc7e3a3092234249d5caf17c5133027fbf3 +size 5543239973 diff --git a/data/b3lyp_pm6/train/042391117-042714925.json b/data/b3lyp_pm6/train/042391117-042714925.json new file mode 100644 index 0000000000000000000000000000000000000000..74cb8171cbb5126ba0a9eb0b5446442fe411513b --- /dev/null +++ b/data/b3lyp_pm6/train/042391117-042714925.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7add4d0b46f7855fbb49d40b533d90fbbcb69286cdbd4589f36beabe4643f88f +size 6108727062 diff --git a/data/b3lyp_pm6/train/042714926-042917209.json b/data/b3lyp_pm6/train/042714926-042917209.json new file mode 100644 index 0000000000000000000000000000000000000000..8ece24744c5f74324784c812d24723ee9f37379f --- /dev/null +++ b/data/b3lyp_pm6/train/042714926-042917209.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e7f789dd638cb45037235cdfcd598a728c7a301ddce65f32b44c79d9c484a77 +size 6323824494 diff --git a/data/b3lyp_pm6/train/042917210-043121109.json b/data/b3lyp_pm6/train/042917210-043121109.json new file mode 100644 index 0000000000000000000000000000000000000000..4696533a7355c7153b21106520c5321d264f43bc --- /dev/null +++ b/data/b3lyp_pm6/train/042917210-043121109.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:29da78d981a006ea3b833ff212a4ead72a884b9292db488241f6b27d9678e383 +size 5409844736 diff --git a/data/b3lyp_pm6/train/043121110-043321695.json b/data/b3lyp_pm6/train/043121110-043321695.json new file mode 100644 index 0000000000000000000000000000000000000000..b702bbe6b2aed4fdee8a61a723b99a6bac7673f8 --- /dev/null +++ b/data/b3lyp_pm6/train/043121110-043321695.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7538482577f0f23d0cf1ddb93ff0a52a60e030d564738c8a2af76e99f17f336 +size 4044220381 diff --git a/data/b3lyp_pm6/train/043321696-043522280.json b/data/b3lyp_pm6/train/043321696-043522280.json new file mode 100644 index 0000000000000000000000000000000000000000..7cc9496f0255b168a13bded806de5bd40c7f9457 --- /dev/null +++ b/data/b3lyp_pm6/train/043321696-043522280.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c923733176fe30e85b8e83beda20e137dd3b4319dd5c5ccfc1b649c15b2ace98 +size 4042600731 diff --git a/data/b3lyp_pm6/train/043522281-043722983.json b/data/b3lyp_pm6/train/043522281-043722983.json new file mode 100644 index 0000000000000000000000000000000000000000..dfbea0e23de5d76e59fddc4e1ce45a9ecdf1d465 --- /dev/null +++ b/data/b3lyp_pm6/train/043522281-043722983.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aff71822256e00c03a5058f3bdfcc2f4056c693ce84dfbe67f679f7eb85248ff +size 4085185109 diff --git a/data/b3lyp_pm6/train/043722984-043926848.json b/data/b3lyp_pm6/train/043722984-043926848.json new file mode 100644 index 0000000000000000000000000000000000000000..0ba6f8cedc684b9c07548a108917faad60345d8a --- /dev/null +++ b/data/b3lyp_pm6/train/043722984-043926848.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c7f8814016e8382883b5a68adb510b9a2a6874b464ad06ca42b737cf2f1142a +size 5309636697 diff --git a/data/b3lyp_pm6/train/043926849-044139773.json b/data/b3lyp_pm6/train/043926849-044139773.json new file mode 100644 index 0000000000000000000000000000000000000000..e4c276100ac5d5e7bf8789283991b6744fa6be89 --- /dev/null +++ b/data/b3lyp_pm6/train/043926849-044139773.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f132ff2b43d0d07dd24dd3f1dde44c56f93c0d031f5ddbb64ecdc67af8d65a9 +size 6161034395 diff --git a/data/b3lyp_pm6/train/044139774-044414522.json b/data/b3lyp_pm6/train/044139774-044414522.json new file mode 100644 index 0000000000000000000000000000000000000000..e560838b602765c089eb8ef36361dc591a3bea6f --- /dev/null +++ b/data/b3lyp_pm6/train/044139774-044414522.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d87c58181ec4f0097fcfe942a78a452a4ac2d5bbdd6cf8989b7b27373f14bb2d +size 6417340372 diff --git a/data/b3lyp_pm6/train/044414525-044667922.json b/data/b3lyp_pm6/train/044414525-044667922.json new file mode 100644 index 0000000000000000000000000000000000000000..f7209fc3c0209848c03ad57c5a1a0518654201ac --- /dev/null +++ b/data/b3lyp_pm6/train/044414525-044667922.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:649abd568d1efee6cb8f2b63ee454688fc42b7ddff1df1cc20f0d831109ffe57 +size 6604142399 diff --git a/data/b3lyp_pm6/train/044667925-045192128.json b/data/b3lyp_pm6/train/044667925-045192128.json new file mode 100644 index 0000000000000000000000000000000000000000..9564a4833a62520718b48ebda22435b0b6271ff8 --- /dev/null +++ b/data/b3lyp_pm6/train/044667925-045192128.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3a08d1e6193104485b1f5006c7c056844d7081d1b2917b069ef34da2971aa44d +size 5579130730 diff --git a/data/b3lyp_pm6/train/045192129-045586429.json b/data/b3lyp_pm6/train/045192129-045586429.json new file mode 100644 index 0000000000000000000000000000000000000000..8534876e75e0b2d5856a6e713679e18bc96dade5 --- /dev/null +++ b/data/b3lyp_pm6/train/045192129-045586429.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14cea6d3a1dc7e23c7e8be8112455daa53846d32c1dea7a78b1b0118cc33829a +size 5866658446 diff --git a/data/b3lyp_pm6/train/045586430-045805292.json b/data/b3lyp_pm6/train/045586430-045805292.json new file mode 100644 index 0000000000000000000000000000000000000000..9a2140e2a1d5a798ed538057c4f0f686bdb1b8b6 --- /dev/null +++ b/data/b3lyp_pm6/train/045586430-045805292.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4ee68cd75a0b8b5ff57d03cda378e27cfc569a3dcafd32498a2db4a644e32c96 +size 5578482512 diff --git a/data/b3lyp_pm6/train/045805293-046008144.json b/data/b3lyp_pm6/train/045805293-046008144.json new file mode 100644 index 0000000000000000000000000000000000000000..880a936dfb46e75b069af00c15e00b92133da887 --- /dev/null +++ b/data/b3lyp_pm6/train/045805293-046008144.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1ae4cff6ee40c8f57b7da6e141bace244264965f2ce56d2eed905e961b7824f9 +size 5823031950 diff --git a/data/b3lyp_pm6/train/046008145-046227079.json b/data/b3lyp_pm6/train/046008145-046227079.json new file mode 100644 index 0000000000000000000000000000000000000000..9b2daf0cd3d9143bca51ae67173ed1feac00e9c8 --- /dev/null +++ b/data/b3lyp_pm6/train/046008145-046227079.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:854ea700e20c14d4f1b98f0e6c469538300ef602a8898a9cc66f450e5f513dc7 +size 6423069781 diff --git a/data/b3lyp_pm6/train/046227080-046449704.json b/data/b3lyp_pm6/train/046227080-046449704.json new file mode 100644 index 0000000000000000000000000000000000000000..1b6e52a387f8e29494359449fa288c0698ffdd19 --- /dev/null +++ b/data/b3lyp_pm6/train/046227080-046449704.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e327dd7a10781c7ab4f4dc208d6098e7795b90810e52334820e2301906dce39d +size 5962071686 diff --git a/data/b3lyp_pm6/train/046449705-046775736.json b/data/b3lyp_pm6/train/046449705-046775736.json new file mode 100644 index 0000000000000000000000000000000000000000..9dfadbd28f0d5764da78ed094c3d60746737c934 --- /dev/null +++ b/data/b3lyp_pm6/train/046449705-046775736.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6bd7084d0e4e1f7a09a2a4ddbda49c8a967ae91be5a486e43e7d0e6593afeb22 +size 5733414169 diff --git a/data/b3lyp_pm6/train/046775739-047007889.json b/data/b3lyp_pm6/train/046775739-047007889.json new file mode 100644 index 0000000000000000000000000000000000000000..9b072c4a405989ac43b68afcdbb2077710d65ce4 --- /dev/null +++ b/data/b3lyp_pm6/train/046775739-047007889.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba1d7ba9e322b7bf146807453a24cd9fafa88aaa397a34dcb5e545bc6ec2ef29 +size 5840034133 diff --git a/data/b3lyp_pm6/train/047007890-048201959.json b/data/b3lyp_pm6/train/047007890-048201959.json new file mode 100644 index 0000000000000000000000000000000000000000..51489e18bf458b47a7d1cc298214ee6ab021ade9 --- /dev/null +++ b/data/b3lyp_pm6/train/047007890-048201959.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:500eed74d931e7440977960917a899742b465fd6bbbf3afd82a5bebe4baa042e +size 4728968305 diff --git a/data/b3lyp_pm6/train/048201980-049808869.json b/data/b3lyp_pm6/train/048201980-049808869.json new file mode 100644 index 0000000000000000000000000000000000000000..e261e972d930479434f68956c53ab4640f2a9ebc --- /dev/null +++ b/data/b3lyp_pm6/train/048201980-049808869.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d698b2b7c1a7a0bdb1c1cea9cfd8dbb777d8c85f440e4f6642abf552231fa5fa +size 5536903100 diff --git a/data/b3lyp_pm6/train/049808870-050033093.json b/data/b3lyp_pm6/train/049808870-050033093.json new file mode 100644 index 0000000000000000000000000000000000000000..a865fd53a70818fc5525b44fd0301c224027cd8c --- /dev/null +++ b/data/b3lyp_pm6/train/049808870-050033093.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:44a91c56c2218cd2177085a0d0be08e9ca503c3a761bb9efa35738588ad93c13 +size 7263697699 diff --git a/data/b3lyp_pm6/train/050033094-050245959.json b/data/b3lyp_pm6/train/050033094-050245959.json new file mode 100644 index 0000000000000000000000000000000000000000..16cd46eb5c74b2a916f5e56156a254c397d9443c --- /dev/null +++ b/data/b3lyp_pm6/train/050033094-050245959.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fbd40c5b8dabd191ee3517e9ad1786d92b5954a1c42449cc1df80dec29c9b61b +size 9905178633 diff --git a/data/b3lyp_pm6/train/050245960-050460403.json b/data/b3lyp_pm6/train/050245960-050460403.json new file mode 100644 index 0000000000000000000000000000000000000000..2c89939fccf45035f69e71a02b408bc57e1922c6 --- /dev/null +++ b/data/b3lyp_pm6/train/050245960-050460403.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:26e5602ef9080367e52a7d5af4bf3650e3bd1294c98d602c0fca7f934976401b +size 9896726248 diff --git a/data/b3lyp_pm6/train/050460404-050669555.json b/data/b3lyp_pm6/train/050460404-050669555.json new file mode 100644 index 0000000000000000000000000000000000000000..ce9884efe79d32428ece2c474b1f35adb77c2ad2 --- /dev/null +++ b/data/b3lyp_pm6/train/050460404-050669555.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:49e44e49cbd45f549e5da511053e8f035abf09d753f1fc36faa2ed8ffc84c40e +size 9669533338 diff --git a/data/b3lyp_pm6/train/050669556-050873793.json b/data/b3lyp_pm6/train/050669556-050873793.json new file mode 100644 index 0000000000000000000000000000000000000000..d95ef11dd3455c59d1b0a41b0253830b09bcc6f3 --- /dev/null +++ b/data/b3lyp_pm6/train/050669556-050873793.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:876b89e30b992a45d922873da7ede604d030905ae191a1ba15035dbcd34e17b1 +size 7235876985 diff --git a/data/b3lyp_pm6/train/050873794-051123310.json b/data/b3lyp_pm6/train/050873794-051123310.json new file mode 100644 index 0000000000000000000000000000000000000000..273a46ceb8b01eb46f6dc4c94977c4f1c49770d0 --- /dev/null +++ b/data/b3lyp_pm6/train/050873794-051123310.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28607e919f7f23aa0c710c12f25014d703b51775ec9a688e64a12f3d5ab7f234 +size 5300374527 diff --git a/data/b3lyp_pm6/train/051123311-051324457.json b/data/b3lyp_pm6/train/051123311-051324457.json new file mode 100644 index 0000000000000000000000000000000000000000..1b15eb0fe1841a97aa965975a23ae88af65c9e4c --- /dev/null +++ b/data/b3lyp_pm6/train/051123311-051324457.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ee89db540b4e2aee9f9d9dcd3e1f8bbd5732f72c5e58bc5f55e304bd9562cec6 +size 5159397244 diff --git a/data/b3lyp_pm6/train/051324458-051662684.json b/data/b3lyp_pm6/train/051324458-051662684.json new file mode 100644 index 0000000000000000000000000000000000000000..ac00568db2f977c44f7b33e72b4b2ddac0c25b07 --- /dev/null +++ b/data/b3lyp_pm6/train/051324458-051662684.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:896d2da4abfffa797e32950358199d4fb51e593295cab988c87eb8f586732b4a +size 5774140760 diff --git a/data/b3lyp_pm6/train/051662685-051906947.json b/data/b3lyp_pm6/train/051662685-051906947.json new file mode 100644 index 0000000000000000000000000000000000000000..999989093d9e08e6270fea42e11a6126b4df0717 --- /dev/null +++ b/data/b3lyp_pm6/train/051662685-051906947.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60e640e1da940d75fc9fd79d4a0b54b220233b6ad3049faba68f75fc27b9c7e8 +size 6413068036 diff --git a/data/b3lyp_pm6/train/051906948-052163952.json b/data/b3lyp_pm6/train/051906948-052163952.json new file mode 100644 index 0000000000000000000000000000000000000000..11472ee5ed459b7d70ca8aea01e0d78754e85914 --- /dev/null +++ b/data/b3lyp_pm6/train/051906948-052163952.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b515cd874126bd5b4af61371258fd7a9fb880e127a89006ad026e9bc08397a60 +size 5635157553 diff --git a/data/b3lyp_pm6/train/052163953-052430627.json b/data/b3lyp_pm6/train/052163953-052430627.json new file mode 100644 index 0000000000000000000000000000000000000000..370440e60fca438949d6af286dd62a99836f0ab4 --- /dev/null +++ b/data/b3lyp_pm6/train/052163953-052430627.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:695a7efa045d4365dfafe1682d45b3d3d2eb110f092afdd2f80f3ee99c3fdf3a +size 5329341939 diff --git a/data/b3lyp_pm6/train/052430628-052673047.json b/data/b3lyp_pm6/train/052430628-052673047.json new file mode 100644 index 0000000000000000000000000000000000000000..d999f1209a1b8e16f9346b45b07bd84fd8d17d04 --- /dev/null +++ b/data/b3lyp_pm6/train/052430628-052673047.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f8267c4176ed79501dc6df7d547f4d2ca091f6440a3d47c3feb6c8eb0d29d0d2 +size 5590645441 diff --git a/data/b3lyp_pm6/train/052673048-052915909.json b/data/b3lyp_pm6/train/052673048-052915909.json new file mode 100644 index 0000000000000000000000000000000000000000..d9b25403b31b968396c45863e045522938d4e58f --- /dev/null +++ b/data/b3lyp_pm6/train/052673048-052915909.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:221a47641d4045bd404347105f4fe62820c1e37d52f2e0f459588c61e8b88ae2 +size 5664575404 diff --git a/data/b3lyp_pm6/train/052915910-053168351.json b/data/b3lyp_pm6/train/052915910-053168351.json new file mode 100644 index 0000000000000000000000000000000000000000..d0f7f16219ef7199a4abb2c8b063f47dcc4a387c --- /dev/null +++ b/data/b3lyp_pm6/train/052915910-053168351.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc298cad56e1674291fa11c134b63be646d71c84e64b0050400b5b2de5625008 +size 5974127581 diff --git a/data/b3lyp_pm6/train/053168352-053399291.json b/data/b3lyp_pm6/train/053168352-053399291.json new file mode 100644 index 0000000000000000000000000000000000000000..061c1dddc40c110a0671829f6937268226cabcc6 --- /dev/null +++ b/data/b3lyp_pm6/train/053168352-053399291.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7083c3a0a3b151a490d6080bde1820181da00e608172c703c399395d5221ee12 +size 5620424853 diff --git a/data/b3lyp_pm6/train/053399292-053623447.json b/data/b3lyp_pm6/train/053399292-053623447.json new file mode 100644 index 0000000000000000000000000000000000000000..dc601cd0181ac430e0c87de9eac58eb57a7d99fc --- /dev/null +++ b/data/b3lyp_pm6/train/053399292-053623447.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:723f35ebd8fc121304e08f4638ffa59170430773bac834195a67fa27035717d3 +size 4912491852 diff --git a/data/b3lyp_pm6/train/053623448-053906019.json b/data/b3lyp_pm6/train/053623448-053906019.json new file mode 100644 index 0000000000000000000000000000000000000000..c732acb380d92216ec0c6abd1e5ed11a1ee745d7 --- /dev/null +++ b/data/b3lyp_pm6/train/053623448-053906019.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe85588d869d7ad5d899e98b6dbe082b5ba34590f6bf1f2e2e5ca9bb1148e413 +size 5309304080 diff --git a/data/b3lyp_pm6/train/053906020-054189377.json b/data/b3lyp_pm6/train/053906020-054189377.json new file mode 100644 index 0000000000000000000000000000000000000000..d44f042bc3ad4ffb08ae34f450a1a4f2c4049070 --- /dev/null +++ b/data/b3lyp_pm6/train/053906020-054189377.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:78b4f9e708c68cef7bff8cd12dd232f06a1367a3b41b38a5390d866c7d1f643c +size 5315747600 diff --git a/data/b3lyp_pm6/train/054189379-054472509.json b/data/b3lyp_pm6/train/054189379-054472509.json new file mode 100644 index 0000000000000000000000000000000000000000..d9ef1d756eea723ae00b1e44f7e15582298afa25 --- /dev/null +++ b/data/b3lyp_pm6/train/054189379-054472509.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b80a574380f6062f308acf5a14bd0f3d8f69dc88a468bf2dbd7ec8e266d0d566 +size 5327253634 diff --git a/data/b3lyp_pm6/train/054472510-054726377.json b/data/b3lyp_pm6/train/054472510-054726377.json new file mode 100644 index 0000000000000000000000000000000000000000..8b575169fabd23eca48f8c4c43483ae761796e33 --- /dev/null +++ b/data/b3lyp_pm6/train/054472510-054726377.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b19d02eb2e933862e2ab4a45b1d1016d346cbd2cd71a3e42a679eab89c109463 +size 5961030633 diff --git a/data/b3lyp_pm6/train/054726378-054938048.json b/data/b3lyp_pm6/train/054726378-054938048.json new file mode 100644 index 0000000000000000000000000000000000000000..592e44d210999d8e35b58ea3afc1d98ab0410b34 --- /dev/null +++ b/data/b3lyp_pm6/train/054726378-054938048.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9dc35c397328d52b67f3928eb29007f9e4364d404cb2bac5a3127ed19324dcb3 +size 5034048200 diff --git a/data/b3lyp_pm6/train/054938049-055138612.json b/data/b3lyp_pm6/train/054938049-055138612.json new file mode 100644 index 0000000000000000000000000000000000000000..9d887c00b0bcfca168ca623eca33a9ced3771ea3 --- /dev/null +++ b/data/b3lyp_pm6/train/054938049-055138612.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60e82162fff7863846e9aaa0e4addeb6935af830ba5c372f2eac097d63a71dea +size 4080994460 diff --git a/data/b3lyp_pm6/train/055138613-055340010.json b/data/b3lyp_pm6/train/055138613-055340010.json new file mode 100644 index 0000000000000000000000000000000000000000..7d2c7db252a710b8f47966c3ccfd3afc7fb79d81 --- /dev/null +++ b/data/b3lyp_pm6/train/055138613-055340010.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2bd6177bec60f642f4f0b800e1316afe543a984d918c00a5d82144f873bdd587 +size 4096196403 diff --git a/data/b3lyp_pm6/train/055340011-055541372.json b/data/b3lyp_pm6/train/055340011-055541372.json new file mode 100644 index 0000000000000000000000000000000000000000..c9f710d44dd037d1987251f817eac587281afea7 --- /dev/null +++ b/data/b3lyp_pm6/train/055340011-055541372.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bbc829e81176bc95ca6cbc41d4ca367ef8c1b2c7f854882a44c7ad728ebaef12 +size 5983973829 diff --git a/data/b3lyp_pm6/train/055541373-055742930.json b/data/b3lyp_pm6/train/055541373-055742930.json new file mode 100644 index 0000000000000000000000000000000000000000..89fb38af71b0a6d99e61caf3ed378ae31bef704b --- /dev/null +++ b/data/b3lyp_pm6/train/055541373-055742930.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:235a17df2c46d900db3f600c9a625e239ed01c71178ffab2a93ce71547217759 +size 5967245894 diff --git a/data/b3lyp_pm6/train/055742931-055944904.json b/data/b3lyp_pm6/train/055742931-055944904.json new file mode 100644 index 0000000000000000000000000000000000000000..f051014b18671c81551670329b4203fc0edb7e30 --- /dev/null +++ b/data/b3lyp_pm6/train/055742931-055944904.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3e54d3759cb212a1e6c06f507c2e5e1f771b88c4d425e29022fca51c6dcc3cba +size 5996245037 diff --git a/data/b3lyp_pm6/train/055944905-056146356.json b/data/b3lyp_pm6/train/055944905-056146356.json new file mode 100644 index 0000000000000000000000000000000000000000..4fda89f292534cfbb3010952ffc435bc14e8c7f0 --- /dev/null +++ b/data/b3lyp_pm6/train/055944905-056146356.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cc631bd680dcad87b6f163ac58276bdf4e663f432902064f290eafc2f61ecf4d +size 6117645033 diff --git a/data/b3lyp_pm6/train/056146357-056347853.json b/data/b3lyp_pm6/train/056146357-056347853.json new file mode 100644 index 0000000000000000000000000000000000000000..08261a4b7a15dfe16566c916b1ce9a2beb01c5db --- /dev/null +++ b/data/b3lyp_pm6/train/056146357-056347853.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4eae227212c364ef0e623cd7611357995b2e4ce642efe1108cac06b3a35ed86d +size 6051286263 diff --git a/data/b3lyp_pm6/train/056347854-056549247.json b/data/b3lyp_pm6/train/056347854-056549247.json new file mode 100644 index 0000000000000000000000000000000000000000..6c2a829850b0d5da0da94331580ee615066c8dd8 --- /dev/null +++ b/data/b3lyp_pm6/train/056347854-056549247.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6cafc661e75ca055b338880c6a7f80eaf0db77adc56b4d9d13d4deb8231a14cc +size 6036550511 diff --git a/data/b3lyp_pm6/train/056549248-056784475.json b/data/b3lyp_pm6/train/056549248-056784475.json new file mode 100644 index 0000000000000000000000000000000000000000..3033c6d14492c41307958476f8172ba13bf95c1e --- /dev/null +++ b/data/b3lyp_pm6/train/056549248-056784475.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca99b6051f1baab92f53555e5a1d5a7a236a286b2002124d09921199243d317e +size 5547376842 diff --git a/data/b3lyp_pm6/train/056784476-057002093.json b/data/b3lyp_pm6/train/056784476-057002093.json new file mode 100644 index 0000000000000000000000000000000000000000..33e6b7ac2a5c1156e525aeb1eb4173d5287e50c5 --- /dev/null +++ b/data/b3lyp_pm6/train/056784476-057002093.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ae4eed643dfe3d2516bc8de6d5bceeb755bd4bc391ae121d21d424ba19e323b3 +size 5489768862 diff --git a/data/b3lyp_pm6/train/057002094-057226938.json b/data/b3lyp_pm6/train/057002094-057226938.json new file mode 100644 index 0000000000000000000000000000000000000000..94d24b77d660df32a6d4466895e4f3b7346125b3 --- /dev/null +++ b/data/b3lyp_pm6/train/057002094-057226938.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c1ee9f819f56bd6356c638387da54f3515c8237812788c973eba304dd372fbf4 +size 5270164376 diff --git a/data/b3lyp_pm6/train/057226939-057473633.json b/data/b3lyp_pm6/train/057226939-057473633.json new file mode 100644 index 0000000000000000000000000000000000000000..94b43327869973801be339a38c9e4753528b6c40 --- /dev/null +++ b/data/b3lyp_pm6/train/057226939-057473633.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9830d7b2ba4dccae38bd96d28b70507066f50239d7b28bbf0d875ad36b03f25d +size 5479095881 diff --git a/data/b3lyp_pm6/train/057473634-057707754.json b/data/b3lyp_pm6/train/057473634-057707754.json new file mode 100644 index 0000000000000000000000000000000000000000..034881cf514302bce59a8effe7c897e2b6b089bc --- /dev/null +++ b/data/b3lyp_pm6/train/057473634-057707754.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2932588f88388c025fc8149ca46f928e34b37d7f4019809d37edeea8d34e65fb +size 6090469620 diff --git a/data/b3lyp_pm6/train/057707755-057938179.json b/data/b3lyp_pm6/train/057707755-057938179.json new file mode 100644 index 0000000000000000000000000000000000000000..cdaac4ad357396ae50c11dbc3e14c3c67297f00b --- /dev/null +++ b/data/b3lyp_pm6/train/057707755-057938179.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4708db8ede9fc7c41272f137f5e25c85e933aaec7226a8d14c85832094d70bbc +size 6256268071 diff --git a/data/b3lyp_pm6/train/057938180-058166101.json b/data/b3lyp_pm6/train/057938180-058166101.json new file mode 100644 index 0000000000000000000000000000000000000000..45489147d17b45bbe70e37f2ecff16f3e125f964 --- /dev/null +++ b/data/b3lyp_pm6/train/057938180-058166101.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:139a42f18fce679b05562f37d7d2421f0130c66ea21f82e7afdcbe90023ced8c +size 6220775297 diff --git a/data/b3lyp_pm6/train/058166102-058393491.json b/data/b3lyp_pm6/train/058166102-058393491.json new file mode 100644 index 0000000000000000000000000000000000000000..da103aeac6b2adbb1797f7c5ceda6ad72ae19517 --- /dev/null +++ b/data/b3lyp_pm6/train/058166102-058393491.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa691948f93e0c0201bc4a7b882a316112476ddec4c12179287a679044add26e +size 6239880570 diff --git a/data/b3lyp_pm6/train/058393492-058622639.json b/data/b3lyp_pm6/train/058393492-058622639.json new file mode 100644 index 0000000000000000000000000000000000000000..58ae6d93ad12016d425651255941b7ecc4971937 --- /dev/null +++ b/data/b3lyp_pm6/train/058393492-058622639.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff0abf77d647a72aaae4cae6ad039896f0a887fda447684c4048f589cb440ee5 +size 6282487175 diff --git a/data/b3lyp_pm6/train/058622640-058859491.json b/data/b3lyp_pm6/train/058622640-058859491.json new file mode 100644 index 0000000000000000000000000000000000000000..1e07fa15b95ad9bd89326c94cd49c98309626f29 --- /dev/null +++ b/data/b3lyp_pm6/train/058622640-058859491.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cbd0887ee65d30eae2183354c85624f96f3f5e42c3e9655a53c21ee76088a79a +size 6355032755 diff --git a/data/b3lyp_pm6/train/058859492-059101427.json b/data/b3lyp_pm6/train/058859492-059101427.json new file mode 100644 index 0000000000000000000000000000000000000000..4ed84bca8654840825275a84ba90fc701afc170e --- /dev/null +++ b/data/b3lyp_pm6/train/058859492-059101427.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14814c06585876bf5a24980ec11be9d5aed275d83e7108dfd5a95f2a425658d5 +size 6147255016 diff --git a/data/b3lyp_pm6/train/059101428-059330760.json b/data/b3lyp_pm6/train/059101428-059330760.json new file mode 100644 index 0000000000000000000000000000000000000000..20937ccc54317147dc3bab1dab7c5a9520655834 --- /dev/null +++ b/data/b3lyp_pm6/train/059101428-059330760.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:24968391b2f4a02716f4858cd4caffd9657f6cb6cee2483b971d6039ab3e2b36 +size 6369805899 diff --git a/data/b3lyp_pm6/train/059330761-059559915.json b/data/b3lyp_pm6/train/059330761-059559915.json new file mode 100644 index 0000000000000000000000000000000000000000..e628aa1b94d2e50e06590b992a93d94e0c66d6c9 --- /dev/null +++ b/data/b3lyp_pm6/train/059330761-059559915.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8fed6de07d2a43d965f261ce6089ee3e5036d4d2908749400c2369eee44c6772 +size 6231171229 diff --git a/data/b3lyp_pm6/train/059559916-059789366.json b/data/b3lyp_pm6/train/059559916-059789366.json new file mode 100644 index 0000000000000000000000000000000000000000..2493408e428f0b5e29bbffc5d4dea1e16baac771 --- /dev/null +++ b/data/b3lyp_pm6/train/059559916-059789366.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00fa52b220113d0483cda433ae442294d88fd07789095667e8b35a5b85a6990b +size 6116104877 diff --git a/data/b3lyp_pm6/train/059789367-060039314.json b/data/b3lyp_pm6/train/059789367-060039314.json new file mode 100644 index 0000000000000000000000000000000000000000..9613e62b424514271ceb3756215d809f0f6723f3 --- /dev/null +++ b/data/b3lyp_pm6/train/059789367-060039314.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cc65710c38a163bec4db5ee0456e2a4c28dba46b85c7517daddc981197aad71a +size 6109199883 diff --git a/data/b3lyp_pm6/train/060039315-060266705.json b/data/b3lyp_pm6/train/060039315-060266705.json new file mode 100644 index 0000000000000000000000000000000000000000..55d1f5e269f1ab8d2b60cee38625d16640d379a3 --- /dev/null +++ b/data/b3lyp_pm6/train/060039315-060266705.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8ef7533e3b5f295d476722f06311ef759625ebdfdb8ab1a278fb0f0f4e253aaa +size 5943996654 diff --git a/data/b3lyp_pm6/train/060266706-060467686.json b/data/b3lyp_pm6/train/060266706-060467686.json new file mode 100644 index 0000000000000000000000000000000000000000..45699b16f0d2ec27712e443dd06debb1b5402853 --- /dev/null +++ b/data/b3lyp_pm6/train/060266706-060467686.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:12bd61fb7a7ea2d1ad0b931ef75e4090670c6610225a3ff5d48774c8dfc23f2d +size 5293037206 diff --git a/data/b3lyp_pm6/train/060467687-060668792.json b/data/b3lyp_pm6/train/060467687-060668792.json new file mode 100644 index 0000000000000000000000000000000000000000..63005615494b414980b21416743dce5b36080928 --- /dev/null +++ b/data/b3lyp_pm6/train/060467687-060668792.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:69cca2afceb0774200a1e8e178db7dbc02cb23d837ff8f193140030db150b0b2 +size 5144482555 diff --git a/data/b3lyp_pm6/train/060668793-060869411.json b/data/b3lyp_pm6/train/060668793-060869411.json new file mode 100644 index 0000000000000000000000000000000000000000..e769e2967c965f25292604856558f5597432079a --- /dev/null +++ b/data/b3lyp_pm6/train/060668793-060869411.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f04d6c543a479a4c3d9875e5ce9bca61593869986608a12afc3a2257c96ee31 +size 4056886252 diff --git a/data/b3lyp_pm6/train/060869412-061069970.json b/data/b3lyp_pm6/train/060869412-061069970.json new file mode 100644 index 0000000000000000000000000000000000000000..075d019396cb649e94d2f5acbfb8b2f3323a1cc6 --- /dev/null +++ b/data/b3lyp_pm6/train/060869412-061069970.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d06f324d332c81a5a3890a0a4274636af398a426d859a8d423aeb9d122c435f1 +size 4124849951 diff --git a/data/b3lyp_pm6/train/061069971-061270556.json b/data/b3lyp_pm6/train/061069971-061270556.json new file mode 100644 index 0000000000000000000000000000000000000000..eae54432e3aa5b39bcfa3cc89b0c7a1d00fd018f --- /dev/null +++ b/data/b3lyp_pm6/train/061069971-061270556.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6afe18f896ad48e32cb5b474f8722323464fb7308bd8b10ef79c7763375b21d9 +size 4117323228 diff --git a/data/b3lyp_pm6/train/061270557-061471321.json b/data/b3lyp_pm6/train/061270557-061471321.json new file mode 100644 index 0000000000000000000000000000000000000000..efef8727f98600a28628681abb5328454e5c8ad1 --- /dev/null +++ b/data/b3lyp_pm6/train/061270557-061471321.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9ad120b0a164123aba9cf3b5c2f8253e0084f6322caeded173d2aa2d82915fe5 +size 4027152633 diff --git a/data/b3lyp_pm6/train/061471322-061671774.json b/data/b3lyp_pm6/train/061471322-061671774.json new file mode 100644 index 0000000000000000000000000000000000000000..983b06162ba081e173b4b8367e612438ee7d3597 --- /dev/null +++ b/data/b3lyp_pm6/train/061471322-061671774.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1aaf98e5896453085790043297cb3339aceaf23f2ca88f63d70925e7227e5423 +size 4197897671 diff --git a/data/b3lyp_pm6/train/061671775-061872191.json b/data/b3lyp_pm6/train/061671775-061872191.json new file mode 100644 index 0000000000000000000000000000000000000000..e212a31cd4a227b844af0a832adc6d5055647812 --- /dev/null +++ b/data/b3lyp_pm6/train/061671775-061872191.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e27a9af9b761e011bfbbc0f2fbccb2587c9f6a34a12322fb7d6d27b428ff93cd +size 4084432296 diff --git a/data/b3lyp_pm6/train/061872192-062072695.json b/data/b3lyp_pm6/train/061872192-062072695.json new file mode 100644 index 0000000000000000000000000000000000000000..2939caa65808161d6458d70615dfd92fc7505abe --- /dev/null +++ b/data/b3lyp_pm6/train/061872192-062072695.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4ea69eaaba99c0bead4ce4674bfa0219b7daa8234d8205b9fa40a21a0538ba11 +size 4164741759 diff --git a/data/b3lyp_pm6/train/062072696-062273137.json b/data/b3lyp_pm6/train/062072696-062273137.json new file mode 100644 index 0000000000000000000000000000000000000000..510f6d7cd0db7aa851a3df8453ae790927272ba7 --- /dev/null +++ b/data/b3lyp_pm6/train/062072696-062273137.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b1bb9d956882ae2efc0e5183664b27b4620624ab137e05f7c5314effbf917bd3 +size 4109130652 diff --git a/data/b3lyp_pm6/train/062273138-062473557.json b/data/b3lyp_pm6/train/062273138-062473557.json new file mode 100644 index 0000000000000000000000000000000000000000..2ab740d750808efb118172f0063d86a1b8a9835c --- /dev/null +++ b/data/b3lyp_pm6/train/062273138-062473557.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:babbc72b7445159655d7489b9c7e9e402441978edf6cc5f52c0ec116e633a74c +size 4122972037 diff --git a/data/b3lyp_pm6/train/062473558-062674136.json b/data/b3lyp_pm6/train/062473558-062674136.json new file mode 100644 index 0000000000000000000000000000000000000000..e5e8e3b1d3ffeb0c422090bfa6044b6c72f18fc0 --- /dev/null +++ b/data/b3lyp_pm6/train/062473558-062674136.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9fdccaaa729b983d2d70417400adc700acc234700486edf25d579ebfe599f453 +size 4111271939 diff --git a/data/b3lyp_pm6/train/062674137-062875057.json b/data/b3lyp_pm6/train/062674137-062875057.json new file mode 100644 index 0000000000000000000000000000000000000000..5bfe42a87a15dda8bb842f6452259d06dec66319 --- /dev/null +++ b/data/b3lyp_pm6/train/062674137-062875057.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3783a863699bcde79cd53eb2268f3ba564f08370882b3c1a2b5b95ff9e419b32 +size 4068506564 diff --git a/data/b3lyp_pm6/train/062875058-063075606.json b/data/b3lyp_pm6/train/062875058-063075606.json new file mode 100644 index 0000000000000000000000000000000000000000..4d2b72f026c27717b26bbaf60fa340a7919b80cd --- /dev/null +++ b/data/b3lyp_pm6/train/062875058-063075606.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85d4a7f638424b00db1a8bbf9d850619d4565db979ee6dba17d683aa1dde3e0d +size 4107535321 diff --git a/data/b3lyp_pm6/train/063075607-063276176.json b/data/b3lyp_pm6/train/063075607-063276176.json new file mode 100644 index 0000000000000000000000000000000000000000..32a687ec24c604de80c40fcb6cecb43cf51bc664 --- /dev/null +++ b/data/b3lyp_pm6/train/063075607-063276176.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:97f7d92c4d51e3355525fda50365c2224cccac4e90254b081b82e85a9e9ac277 +size 4137009712 diff --git a/data/b3lyp_pm6/train/063276177-063476622.json b/data/b3lyp_pm6/train/063276177-063476622.json new file mode 100644 index 0000000000000000000000000000000000000000..9c746c40c57f15d10f1562e004380a3c0aa69cb1 --- /dev/null +++ b/data/b3lyp_pm6/train/063276177-063476622.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:230925e6b386414e4655062b0fe2293f214247325b5ce20e3f9ecf7ce03cf154 +size 4201103046 diff --git a/data/b3lyp_pm6/train/063476623-063677410.json b/data/b3lyp_pm6/train/063476623-063677410.json new file mode 100644 index 0000000000000000000000000000000000000000..dbff89619ee38c8df4fe8cd278d89d12524b5106 --- /dev/null +++ b/data/b3lyp_pm6/train/063476623-063677410.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:901bff00e1a8c79096757fbeb61866fcd772676ad949700706b148ed00e7b062 +size 4235655446 diff --git a/data/b3lyp_pm6/train/063677411-063879293.json b/data/b3lyp_pm6/train/063677411-063879293.json new file mode 100644 index 0000000000000000000000000000000000000000..dbebb82fce166c8b6671a7dab272e3324dc0fa56 --- /dev/null +++ b/data/b3lyp_pm6/train/063677411-063879293.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0b87166d9b1249b7a7ba35bef6a01702a61dc5c7c4f9a5130fb5e89d3a7cd09f +size 4126780860 diff --git a/data/b3lyp_pm6/train/063879294-064079770.json b/data/b3lyp_pm6/train/063879294-064079770.json new file mode 100644 index 0000000000000000000000000000000000000000..92468c81a002a9622e8c82474e858bdda1f75277 --- /dev/null +++ b/data/b3lyp_pm6/train/063879294-064079770.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b9073bc946d7b53a73a57d8eccc75d0a047c6e260e81fd6139f620ec2e8a893b +size 4102301358 diff --git a/data/b3lyp_pm6/train/064079771-064280437.json b/data/b3lyp_pm6/train/064079771-064280437.json new file mode 100644 index 0000000000000000000000000000000000000000..8cf07b5c775a84bd9df89c9186c5f2511f3213bb --- /dev/null +++ b/data/b3lyp_pm6/train/064079771-064280437.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:92493bae1989ed4d5de6b73e97b3c9dbbb378cf7b890a9acb67e8b41a141ebc6 +size 4066592599 diff --git a/data/b3lyp_pm6/train/064280438-064480989.json b/data/b3lyp_pm6/train/064280438-064480989.json new file mode 100644 index 0000000000000000000000000000000000000000..c7a4e76b0c458e9e39eb32a4f946691e7c94bc32 --- /dev/null +++ b/data/b3lyp_pm6/train/064280438-064480989.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9ba8ac0a15a8dce6218210d960e33ec7b5e167b6c8a476730f4d977aa190fddd +size 4125062803 diff --git a/data/b3lyp_pm6/train/064480990-064682056.json b/data/b3lyp_pm6/train/064480990-064682056.json new file mode 100644 index 0000000000000000000000000000000000000000..30cbcd2afed9424aa7c3f3adbd8a6ab875d96758 --- /dev/null +++ b/data/b3lyp_pm6/train/064480990-064682056.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:32efd4e08711c592095cd8e5a4cac49b7233f41f5e8139f672fcc6dbdc0d983e +size 4063975172 diff --git a/data/b3lyp_pm6/train/064682057-064882517.json b/data/b3lyp_pm6/train/064682057-064882517.json new file mode 100644 index 0000000000000000000000000000000000000000..cb5bec57e4efebe684e5aed3b08720b5ae6eb9e9 --- /dev/null +++ b/data/b3lyp_pm6/train/064682057-064882517.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:39e766867e6cc2e2c81010d213ea35701652d6bd807a8408d73fdf1b7c26ebf6 +size 4292588472 diff --git a/data/b3lyp_pm6/train/064882518-065082875.json b/data/b3lyp_pm6/train/064882518-065082875.json new file mode 100644 index 0000000000000000000000000000000000000000..06903b0db161f7f3b6f0507b1f90827dfed33701 --- /dev/null +++ b/data/b3lyp_pm6/train/064882518-065082875.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e35991a0a83e96fb85373e733af0ab501d3182160b73b6a97b5a16d7f83dcf1 +size 4207507309 diff --git a/data/b3lyp_pm6/train/065082876-065283561.json b/data/b3lyp_pm6/train/065082876-065283561.json new file mode 100644 index 0000000000000000000000000000000000000000..d1f2037b1824bb6d136ca8336c83652c9d3d5e40 --- /dev/null +++ b/data/b3lyp_pm6/train/065082876-065283561.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e7938d0f75a65d2e19dcebea2e9264144b45a70ef5245f3ac64e9d59257f7619 +size 4098660237 diff --git a/data/b3lyp_pm6/train/065283562-065484049.json b/data/b3lyp_pm6/train/065283562-065484049.json new file mode 100644 index 0000000000000000000000000000000000000000..0656436e986bef1ba60581976a0a20491744be70 --- /dev/null +++ b/data/b3lyp_pm6/train/065283562-065484049.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:66bb188e271f78fc23ff9f2320e726c2e0058b677ffe5ba22276669e3d249f69 +size 4145359897 diff --git a/data/b3lyp_pm6/train/065484050-065684617.json b/data/b3lyp_pm6/train/065484050-065684617.json new file mode 100644 index 0000000000000000000000000000000000000000..b60e53802965c250c3be470ee5bcace6eae51849 --- /dev/null +++ b/data/b3lyp_pm6/train/065484050-065684617.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a9ac32887682f60f66c18f9245093063804f188ecc93d4989c2a9bd8059ae012 +size 4079887565 diff --git a/data/b3lyp_pm6/train/065684618-065885224.json b/data/b3lyp_pm6/train/065684618-065885224.json new file mode 100644 index 0000000000000000000000000000000000000000..01be9558e215bbbe5fd636ebeee4f8a22d82ec85 --- /dev/null +++ b/data/b3lyp_pm6/train/065684618-065885224.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed51518da81ffdfb20a14466a262fabfd2b5ee148c7c76c7e3644aea750b7331 +size 4234612082 diff --git a/data/b3lyp_pm6/train/065885225-066085823.json b/data/b3lyp_pm6/train/065885225-066085823.json new file mode 100644 index 0000000000000000000000000000000000000000..7ba464a911253aa7db602660cab8569b31c124dd --- /dev/null +++ b/data/b3lyp_pm6/train/065885225-066085823.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d6495119e9c1666197c5e1b9708654dfce9946b714889fee15bd0bd23b0a6c80 +size 4089421863 diff --git a/data/b3lyp_pm6/train/066085824-066286345.json b/data/b3lyp_pm6/train/066085824-066286345.json new file mode 100644 index 0000000000000000000000000000000000000000..ae49e9d6261846bc3acfb37950e61afa259cedd4 --- /dev/null +++ b/data/b3lyp_pm6/train/066085824-066286345.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b259f4a7463cc8a13e74798b27e26b77c6c0230f92942098d8b7d9f1c0c9cf6 +size 4010924472 diff --git a/data/b3lyp_pm6/train/066286346-066487151.json b/data/b3lyp_pm6/train/066286346-066487151.json new file mode 100644 index 0000000000000000000000000000000000000000..53da4c483227a9f2b367bbe58a36b6204e1d53d8 --- /dev/null +++ b/data/b3lyp_pm6/train/066286346-066487151.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f0857c418f928ba583b8d6552eede04a4112c7be8f62f40fd5b992095e2ed719 +size 4061652567 diff --git a/data/b3lyp_pm6/train/066487152-066703856.json b/data/b3lyp_pm6/train/066487152-066703856.json new file mode 100644 index 0000000000000000000000000000000000000000..8e18831c9078e362d8d01759a3584cb5bc3a7307 --- /dev/null +++ b/data/b3lyp_pm6/train/066487152-066703856.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fefb7f7a5217469b4326daf9bad7c261fa10de54021e05bfb7af30dd5ddd49cd +size 5694805416 diff --git a/data/b3lyp_pm6/train/066703857-066926357.json b/data/b3lyp_pm6/train/066703857-066926357.json new file mode 100644 index 0000000000000000000000000000000000000000..51e83f4996d2599dbcee38a302ae41ad57ecb106 --- /dev/null +++ b/data/b3lyp_pm6/train/066703857-066926357.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4ee442967e227d4d29698abb23d0eef156a627f0a7dbf179753d64b2459304e6 +size 6016582197 diff --git a/data/b3lyp_pm6/train/066926358-067148252.json b/data/b3lyp_pm6/train/066926358-067148252.json new file mode 100644 index 0000000000000000000000000000000000000000..80497f711c0644bcfe679c10b6a225d321f38e47 --- /dev/null +++ b/data/b3lyp_pm6/train/066926358-067148252.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d0278b1dfb51b5a6896102cc51ff700986b7519615096b960dfbfadd8bf739d +size 6157491728 diff --git a/data/b3lyp_pm6/train/067148253-067368219.json b/data/b3lyp_pm6/train/067148253-067368219.json new file mode 100644 index 0000000000000000000000000000000000000000..2513f8a372c86b3ea20688610d2b3ae7707f2805 --- /dev/null +++ b/data/b3lyp_pm6/train/067148253-067368219.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7ad3d5ebed0072cc59e220756eb415d28a6b937589f41467f5a77c2da9bf0ef0 +size 5994231500 diff --git a/data/b3lyp_pm6/train/067368220-067591394.json b/data/b3lyp_pm6/train/067368220-067591394.json new file mode 100644 index 0000000000000000000000000000000000000000..dc891dffdfd57208a97813114dc05ea61552344b --- /dev/null +++ b/data/b3lyp_pm6/train/067368220-067591394.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2a3e9c24a724a47068022e4efbe4a370fea68cab2f8d9585fa6f5f53837983c7 +size 6027985562 diff --git a/data/b3lyp_pm6/train/067591395-067830698.json b/data/b3lyp_pm6/train/067591395-067830698.json new file mode 100644 index 0000000000000000000000000000000000000000..87aabce762a5938e9303cf7c419f5cd940b970e9 --- /dev/null +++ b/data/b3lyp_pm6/train/067591395-067830698.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ea8204b4ac176a8fe0007148626f1b2f625e9856c1871e66a03688842ee85653 +size 6044753515 diff --git a/data/b3lyp_pm6/train/067830699-068061517.json b/data/b3lyp_pm6/train/067830699-068061517.json new file mode 100644 index 0000000000000000000000000000000000000000..cc7497ab47c4e17a042e73ee3dff1f20df3f5ecd --- /dev/null +++ b/data/b3lyp_pm6/train/067830699-068061517.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e0ceb76f161dbaf5087702b2d41cf0a589bfcdb6f80a5d48689fe3df5594ec8 +size 6034452862 diff --git a/data/b3lyp_pm6/train/068061518-068284290.json b/data/b3lyp_pm6/train/068061518-068284290.json new file mode 100644 index 0000000000000000000000000000000000000000..1dbd6968cf5a866937f8a418077541a2224474ef --- /dev/null +++ b/data/b3lyp_pm6/train/068061518-068284290.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d79a2a59d96c90f8287f8da91b5c3b5fced550d0248bcaf4f187fce896600cb +size 6001502004 diff --git a/data/b3lyp_pm6/train/068284291-068502198.json b/data/b3lyp_pm6/train/068284291-068502198.json new file mode 100644 index 0000000000000000000000000000000000000000..2e2c668ff2610cb12de8bb586e2bb39d0b01e19d --- /dev/null +++ b/data/b3lyp_pm6/train/068284291-068502198.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00faa7532048e5beed9f5c85af93c582fe6434bf9383b6d0d88c83e49457b533 +size 6041567935 diff --git a/data/b3lyp_pm6/train/068502199-068722952.json b/data/b3lyp_pm6/train/068502199-068722952.json new file mode 100644 index 0000000000000000000000000000000000000000..5c33fd6d5a2bd60b68a61460132c5eb6019d090d --- /dev/null +++ b/data/b3lyp_pm6/train/068502199-068722952.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a10d3578a6469d0745bcd7a4db1947ac86566c9c30231b661f7539ed779dfc13 +size 6020555762 diff --git a/data/b3lyp_pm6/train/068722953-068943375.json b/data/b3lyp_pm6/train/068722953-068943375.json new file mode 100644 index 0000000000000000000000000000000000000000..c94d6a422257a59d4c93319c1276fd2ad16169c8 --- /dev/null +++ b/data/b3lyp_pm6/train/068722953-068943375.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:12bd8a373d40cd57e95eff29c700e94592056e574c5c8a7e1b8ec75377c86df2 +size 5972842625 diff --git a/data/b3lyp_pm6/train/068943376-069164713.json b/data/b3lyp_pm6/train/068943376-069164713.json new file mode 100644 index 0000000000000000000000000000000000000000..020dc477fe1a73edcfee62adbfdcbc862c249ac0 --- /dev/null +++ b/data/b3lyp_pm6/train/068943376-069164713.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:44d749a0afcad4fe84978c1ec870b441f7e7f025e8011ce24cb6b2fb3df9a55f +size 6042296312 diff --git a/data/b3lyp_pm6/train/069164715-069386128.json b/data/b3lyp_pm6/train/069164715-069386128.json new file mode 100644 index 0000000000000000000000000000000000000000..f04dd594e3fb1f1d06ea50d8641bfd43389aa88b --- /dev/null +++ b/data/b3lyp_pm6/train/069164715-069386128.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:67c69925c8f2af9f00e08d4ae2e1b05e89e0fc09ed08846864714422e3256fa4 +size 5962829849 diff --git a/data/b3lyp_pm6/train/069386129-069612797.json b/data/b3lyp_pm6/train/069386129-069612797.json new file mode 100644 index 0000000000000000000000000000000000000000..cfbad6d1f07d325f07a661ec8747dc904db6cc89 --- /dev/null +++ b/data/b3lyp_pm6/train/069386129-069612797.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:488b910971e0fdc92b9b02c18360c2adc867cb39a6959fef67ab9c84aabf839b +size 6089757405 diff --git a/data/b3lyp_pm6/train/069612798-069838213.json b/data/b3lyp_pm6/train/069612798-069838213.json new file mode 100644 index 0000000000000000000000000000000000000000..1d999a5822366b44232f853c375b0a1242cd9317 --- /dev/null +++ b/data/b3lyp_pm6/train/069612798-069838213.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0610547865eeec00b700eba6c410f26ea7c264835ab86f29e123ed7e58bcf610 +size 6099098703 diff --git a/data/b3lyp_pm6/train/069838214-070067759.json b/data/b3lyp_pm6/train/069838214-070067759.json new file mode 100644 index 0000000000000000000000000000000000000000..70ff48ed6746915cc8f0bb556a3d119e1a746f2b --- /dev/null +++ b/data/b3lyp_pm6/train/069838214-070067759.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e4bf2fc6c996ee1af273da7785869f6bf9c5a09d4bd7131b659868f4a2bdafc0 +size 6072835981 diff --git a/data/b3lyp_pm6/train/070067760-070305862.json b/data/b3lyp_pm6/train/070067760-070305862.json new file mode 100644 index 0000000000000000000000000000000000000000..29a2ab5e329b4580bfd4c9a58bb2c68a07714426 --- /dev/null +++ b/data/b3lyp_pm6/train/070067760-070305862.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cd6e65c0230f34ae104fb7d230887cfaa96154dbee1a4944fe3b8a1df4071bfc +size 6110576995 diff --git a/data/b3lyp_pm6/train/070305863-070541717.json b/data/b3lyp_pm6/train/070305863-070541717.json new file mode 100644 index 0000000000000000000000000000000000000000..6df0222c5a02e8637580ab8505ffd4606f41794d --- /dev/null +++ b/data/b3lyp_pm6/train/070305863-070541717.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1ac84aa94c59f40d0402bfd34de41fef81705fd535025886c98be95c5069b58b +size 5628515991 diff --git a/data/b3lyp_pm6/train/070541718-070768491.json b/data/b3lyp_pm6/train/070541718-070768491.json new file mode 100644 index 0000000000000000000000000000000000000000..0a0733ca37a07db363ce77cc1a9a6d452d227864 --- /dev/null +++ b/data/b3lyp_pm6/train/070541718-070768491.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c094004d81c76f744178adda00e1822b2ac8b52adae029f799c13f93e767835b +size 5581560991 diff --git a/data/b3lyp_pm6/train/070768492-070982906.json b/data/b3lyp_pm6/train/070768492-070982906.json new file mode 100644 index 0000000000000000000000000000000000000000..12b85fe33e20e9f1b065ed6b322a14b625248077 --- /dev/null +++ b/data/b3lyp_pm6/train/070768492-070982906.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:91201991589aa1b0549ad0e9d2fdb93313c338618dcc9dedaa05d4e26daa7985 +size 6186091652 diff --git a/data/b3lyp_pm6/train/070982907-071200898.json b/data/b3lyp_pm6/train/070982907-071200898.json new file mode 100644 index 0000000000000000000000000000000000000000..5f56788b137379ff088c0d4ca34b763744894499 --- /dev/null +++ b/data/b3lyp_pm6/train/070982907-071200898.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:880d78ee93ce3e882b0c57a7dba80c6a0989099127e902a226381208de89c600 +size 6265799150 diff --git a/data/b3lyp_pm6/train/071200899-071427537.json b/data/b3lyp_pm6/train/071200899-071427537.json new file mode 100644 index 0000000000000000000000000000000000000000..b12e2b997aa0224c77dd2140c10da1aae52a1c62 --- /dev/null +++ b/data/b3lyp_pm6/train/071200899-071427537.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9591a5a1dc7da086d47437c740c6eadf2fab1462af9d2d50df6cc80befe78ad +size 5268889597 diff --git a/data/b3lyp_pm6/train/071427538-071658020.json b/data/b3lyp_pm6/train/071427538-071658020.json new file mode 100644 index 0000000000000000000000000000000000000000..b0d6b07b6833c7740d4af0a13937b292fded86d8 --- /dev/null +++ b/data/b3lyp_pm6/train/071427538-071658020.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:beeeb47968940ff4c417ffdb3a81d99bd5843c7c18ccf56eaa948675815fa3a9 +size 5867261561 diff --git a/data/b3lyp_pm6/train/071658021-071874891.json b/data/b3lyp_pm6/train/071658021-071874891.json new file mode 100644 index 0000000000000000000000000000000000000000..70d1562e69d71c0d5e9e70d9305acf02d44149fa --- /dev/null +++ b/data/b3lyp_pm6/train/071658021-071874891.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3361fb6218b1845e93ba1b65fd5dc8ba7594033bf156a50f3c852f74c65d8c60 +size 5395368164 diff --git a/data/b3lyp_pm6/train/071874892-072076290.json b/data/b3lyp_pm6/train/071874892-072076290.json new file mode 100644 index 0000000000000000000000000000000000000000..f0c363037b504588897e9402027d279062a599fc --- /dev/null +++ b/data/b3lyp_pm6/train/071874892-072076290.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c986f50d56c3c1a40970fcf8b5299292bbc351712f54174a4008b2f650d12d42 +size 5089080903 diff --git a/data/b3lyp_pm6/train/072076291-072545232.json b/data/b3lyp_pm6/train/072076291-072545232.json new file mode 100644 index 0000000000000000000000000000000000000000..efd1123b074b4bbb616c476182a7e42886e71d48 --- /dev/null +++ b/data/b3lyp_pm6/train/072076291-072545232.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d42bf4a2ddfb76e7c0d9ee70bb8521dd10161655a576003919ccb4e3a946a632 +size 5482148905 diff --git a/data/b3lyp_pm6/train/072545233-073213209.json b/data/b3lyp_pm6/train/072545233-073213209.json new file mode 100644 index 0000000000000000000000000000000000000000..f9e8a92df4063c221379053f81f3ac55b0057127 --- /dev/null +++ b/data/b3lyp_pm6/train/072545233-073213209.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f7839552c5cf7e8fd8017e64d60af873eb606777c5365bfb1eb1af9b64faf21 +size 5584220359 diff --git a/data/b3lyp_pm6/train/073213210-074250631.json b/data/b3lyp_pm6/train/073213210-074250631.json new file mode 100644 index 0000000000000000000000000000000000000000..d5e71a46174f468212c4ab35ffcb170e762c3d06 --- /dev/null +++ b/data/b3lyp_pm6/train/073213210-074250631.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bacb5a393abc4a6ce2e9b04b9277db5293da5cc3327b8a3a5486b50fdccd8470 +size 5690688116 diff --git a/data/b3lyp_pm6/train/074250632-075507818.json b/data/b3lyp_pm6/train/074250632-075507818.json new file mode 100644 index 0000000000000000000000000000000000000000..6de6da515c1068ad5cfcc14b808bc12dbab938ef --- /dev/null +++ b/data/b3lyp_pm6/train/074250632-075507818.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca3a882a4826a72c37e0eb7343eee49d651b502d72b7d34f42d694629583927b +size 5124387119 diff --git a/data/b3lyp_pm6/train/075507819-076965970.json b/data/b3lyp_pm6/train/075507819-076965970.json new file mode 100644 index 0000000000000000000000000000000000000000..71f85cd37bfe555204e1ceeae5f14cd74cabd0cf --- /dev/null +++ b/data/b3lyp_pm6/train/075507819-076965970.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ca584785c80cad6b9e00dc65dba19df12579f0771e1b6e86de7d54e7313ce11 +size 5201915860 diff --git a/data/b3lyp_pm6/train/076965971-078792789.json b/data/b3lyp_pm6/train/076965971-078792789.json new file mode 100644 index 0000000000000000000000000000000000000000..381d69c336e50ebe5b7d6aa790093da606acae47 --- /dev/null +++ b/data/b3lyp_pm6/train/076965971-078792789.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8fe65a1a86a8cc991acae31a2b6fc3069237249938252290a4a87050ac462903 +size 5116941534 diff --git a/data/b3lyp_pm6/train/078792790-078993619.json b/data/b3lyp_pm6/train/078792790-078993619.json new file mode 100644 index 0000000000000000000000000000000000000000..1b4e09028f5ca97605c4a84c7ee20a419ef3d276 --- /dev/null +++ b/data/b3lyp_pm6/train/078792790-078993619.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93b5cb3f3301acde7514ff8d5784fc2c19e0314b978d965fcc80c3dd24bfd0f9 +size 4724456575 diff --git a/data/b3lyp_pm6/train/078993620-079194098.json b/data/b3lyp_pm6/train/078993620-079194098.json new file mode 100644 index 0000000000000000000000000000000000000000..9f295b5bc4561a44c7bd8e2cea916f13adf6ca1e --- /dev/null +++ b/data/b3lyp_pm6/train/078993620-079194098.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:406fbb55428b6101770dda25c6ecc99601deb9b8a4ddaf7635162f9137cb2299 +size 4091035944 diff --git a/data/b3lyp_pm6/train/079194099-079394422.json b/data/b3lyp_pm6/train/079194099-079394422.json new file mode 100644 index 0000000000000000000000000000000000000000..cb94969e36e258e119daf1e59195ca875870b3aa --- /dev/null +++ b/data/b3lyp_pm6/train/079194099-079394422.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85da21ea17a0f9801386e53ec1968f2e3145f5204aa62a64b20c3d2a8d133f5d +size 4086356953 diff --git a/data/b3lyp_pm6/train/079394423-079595037.json b/data/b3lyp_pm6/train/079394423-079595037.json new file mode 100644 index 0000000000000000000000000000000000000000..fb6f866ac962533c138a1ea06443cc551c41c213 --- /dev/null +++ b/data/b3lyp_pm6/train/079394423-079595037.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:574d6b31badf41b2040491048c332b911171a34fc2bb2b0e1273792e3058a95d +size 4132580674 diff --git a/data/b3lyp_pm6/train/079595038-079795541.json b/data/b3lyp_pm6/train/079595038-079795541.json new file mode 100644 index 0000000000000000000000000000000000000000..c8fd58ab101d54d65bdf45d6131889a27b0ef3d2 --- /dev/null +++ b/data/b3lyp_pm6/train/079595038-079795541.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d45fc3fe74d4d85c877af822cbaf9e523a67123a70471eed1d2b0fbc02ea5454 +size 4106439783 diff --git a/data/b3lyp_pm6/train/079795542-079996244.json b/data/b3lyp_pm6/train/079795542-079996244.json new file mode 100644 index 0000000000000000000000000000000000000000..5b875752981e74dd71d4c9b3c34b8c8d50d31b9a --- /dev/null +++ b/data/b3lyp_pm6/train/079795542-079996244.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a404785dd41dd579f36c1c07d3ff15ede62d18eb2fb40b39b0c2087964a3a26 +size 4195989685 diff --git a/data/b3lyp_pm6/train/079996245-080196714.json b/data/b3lyp_pm6/train/079996245-080196714.json new file mode 100644 index 0000000000000000000000000000000000000000..ebf4e33f60f4e22198208c66be98c9f72070475c --- /dev/null +++ b/data/b3lyp_pm6/train/079996245-080196714.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e992ba6408daca616fcf0238958b8adc0783f59b9ddb72a53e682840b8bf7859 +size 4071153035 diff --git a/data/b3lyp_pm6/train/080196715-080397062.json b/data/b3lyp_pm6/train/080196715-080397062.json new file mode 100644 index 0000000000000000000000000000000000000000..2f7931bb506d03329b562c67d2f1ef32d6a14027 --- /dev/null +++ b/data/b3lyp_pm6/train/080196715-080397062.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:532c163af2f3dfb3c061b1e9605ba1d93848e40a36c1c80f776418db53af9135 +size 4140783088 diff --git a/data/b3lyp_pm6/train/080397063-080598280.json b/data/b3lyp_pm6/train/080397063-080598280.json new file mode 100644 index 0000000000000000000000000000000000000000..defc7797ff5186d60d3ebbaf5d1f267571e440c4 --- /dev/null +++ b/data/b3lyp_pm6/train/080397063-080598280.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14e2fbcfb5f3b9af5ea19d6a428c7cc27dfa64642a76269ec1e7c23ad76d5a00 +size 3997150260 diff --git a/data/b3lyp_pm6/train/080598281-080799107.json b/data/b3lyp_pm6/train/080598281-080799107.json new file mode 100644 index 0000000000000000000000000000000000000000..889fbf83e46f10eb7fc38c17fdd89620c74cc0a9 --- /dev/null +++ b/data/b3lyp_pm6/train/080598281-080799107.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1c1ca7a7a4fcdf1235f3367404509a7e7c148f56b6231493c011603b7ba258c8 +size 4056714681 diff --git a/data/b3lyp_pm6/train/080799108-080999622.json b/data/b3lyp_pm6/train/080799108-080999622.json new file mode 100644 index 0000000000000000000000000000000000000000..7846238d1e1c0ae731ecb0fa78412e6af419f821 --- /dev/null +++ b/data/b3lyp_pm6/train/080799108-080999622.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:06195874b53257f114624bcf66d478d692b7d9f3f5be03ca8bd13ee0e2126a91 +size 4160315551 diff --git a/data/b3lyp_pm6/train/080999623-081200048.json b/data/b3lyp_pm6/train/080999623-081200048.json new file mode 100644 index 0000000000000000000000000000000000000000..c659c7b78c19d5a32f4018202534fb6cccf8e6b5 --- /dev/null +++ b/data/b3lyp_pm6/train/080999623-081200048.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6514204a39abf65e46b36b1c138d785fcb88e861d34ce69fcc1e9046771261f +size 4154953275 diff --git a/data/b3lyp_pm6/train/081200049-081400426.json b/data/b3lyp_pm6/train/081200049-081400426.json new file mode 100644 index 0000000000000000000000000000000000000000..0f3b936799ced93f9a60c8a159417d63261a5756 --- /dev/null +++ b/data/b3lyp_pm6/train/081200049-081400426.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:295254f8303d42c15ffccef830297985c4e6ab3f8b5acf7df89fb4308dd30fe9 +size 4123271942 diff --git a/data/b3lyp_pm6/train/081400427-081601175.json b/data/b3lyp_pm6/train/081400427-081601175.json new file mode 100644 index 0000000000000000000000000000000000000000..9cbf235c65812b75899a82ead82a9be7dc4ea6ea --- /dev/null +++ b/data/b3lyp_pm6/train/081400427-081601175.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7f9823f784d29db8750b8ed90ea9badb286115542b76ba953c3350cb843dab0e +size 4070042997 diff --git a/data/b3lyp_pm6/train/081601176-081801789.json b/data/b3lyp_pm6/train/081601176-081801789.json new file mode 100644 index 0000000000000000000000000000000000000000..0c69d217041174cf8d634be8bc2d3270f9c58ef7 --- /dev/null +++ b/data/b3lyp_pm6/train/081601176-081801789.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:505edad3214409d7757ad81b4904acd9a8cce1eb4d52b1214df65119c314214c +size 4052715392 diff --git a/data/b3lyp_pm6/train/081801790-082002124.json b/data/b3lyp_pm6/train/081801790-082002124.json new file mode 100644 index 0000000000000000000000000000000000000000..bf65345d2bad49070ba436d68e965b9ba2290346 --- /dev/null +++ b/data/b3lyp_pm6/train/081801790-082002124.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc7c6a6fd6261ac48c1c83ae488e05db433e60101128d3686a3d15b375fadb83 +size 4149173476 diff --git a/data/b3lyp_pm6/train/082002125-082202928.json b/data/b3lyp_pm6/train/082002125-082202928.json new file mode 100644 index 0000000000000000000000000000000000000000..35be5bb4ac502fc199163c781c3414cb952422c9 --- /dev/null +++ b/data/b3lyp_pm6/train/082002125-082202928.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9bb52f747b2465178b9d6d671307ad3cc06e21663beb9a2c8565628e535d816a +size 4075760515 diff --git a/data/b3lyp_pm6/train/082202929-082403520.json b/data/b3lyp_pm6/train/082202929-082403520.json new file mode 100644 index 0000000000000000000000000000000000000000..eac511b18f80e021d3becb5342e0e505e509baf9 --- /dev/null +++ b/data/b3lyp_pm6/train/082202929-082403520.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b0e970a33354c0e1286140a6e67c6d7ffcf1641e9b5c6b6e595ac1c65da682de +size 3948070013 diff --git a/data/b3lyp_pm6/train/082403521-082604004.json b/data/b3lyp_pm6/train/082403521-082604004.json new file mode 100644 index 0000000000000000000000000000000000000000..329a1a37088efa195d219004a495228b659e207d --- /dev/null +++ b/data/b3lyp_pm6/train/082403521-082604004.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cadf66c9f19f2473287473a8e8218be1220c5aac08048e1c7eb2c1e2fab2001d +size 3831478203 diff --git a/data/b3lyp_pm6/train/082604005-082804581.json b/data/b3lyp_pm6/train/082604005-082804581.json new file mode 100644 index 0000000000000000000000000000000000000000..c2f72fae58b3c96b640fce89559d84c48785a56b --- /dev/null +++ b/data/b3lyp_pm6/train/082604005-082804581.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c73213a0d09d8436f39baf54921add8d355fb4f60ba72d4cbd14ae0e1b0df21d +size 3917229461 diff --git a/data/b3lyp_pm6/train/082804582-083005156.json b/data/b3lyp_pm6/train/082804582-083005156.json new file mode 100644 index 0000000000000000000000000000000000000000..3b0eb02854977ea99f53de5844b0a05fc27f9215 --- /dev/null +++ b/data/b3lyp_pm6/train/082804582-083005156.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f46a897cbd2a45f361f612d224fd7468d1bf94f0f010f8d02d8555b1e8134021 +size 4123566896 diff --git a/data/b3lyp_pm6/train/083005157-083205710.json b/data/b3lyp_pm6/train/083005157-083205710.json new file mode 100644 index 0000000000000000000000000000000000000000..db354dd1a343589c3ea32049eb1500f69aa254db --- /dev/null +++ b/data/b3lyp_pm6/train/083005157-083205710.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:892e1b11fdc3f7422dd7f785a6bd106d44857c39743b88386707c4232d2b3490 +size 4062829515 diff --git a/data/b3lyp_pm6/train/083205711-083406375.json b/data/b3lyp_pm6/train/083205711-083406375.json new file mode 100644 index 0000000000000000000000000000000000000000..7a7d4f56134adfa88173e6db52e55d43c10fff1b --- /dev/null +++ b/data/b3lyp_pm6/train/083205711-083406375.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:21f71a20f37c80ac86b92bd330dd4e304d4bc7a7ea8e0408714efa7b3b0ad692 +size 4221401583 diff --git a/data/b3lyp_pm6/train/083406376-083606831.json b/data/b3lyp_pm6/train/083406376-083606831.json new file mode 100644 index 0000000000000000000000000000000000000000..9d3f8f3fd647789273a1b14e4c7b6774da50d032 --- /dev/null +++ b/data/b3lyp_pm6/train/083406376-083606831.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f7d54c8432041e69cb334a286a364c73a23116966ad3a61f0d5150fc80b96ae3 +size 4078537529 diff --git a/data/b3lyp_pm6/train/083606832-083807473.json b/data/b3lyp_pm6/train/083606832-083807473.json new file mode 100644 index 0000000000000000000000000000000000000000..c20b0163337bee233e83ea171f80b4ccf004baa4 --- /dev/null +++ b/data/b3lyp_pm6/train/083606832-083807473.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:59d0e15d9739536b23ab648d5eea1ddd3fa3d969949e83a274d962162049e21c +size 3745150525 diff --git a/data/b3lyp_pm6/train/083807474-084008211.json b/data/b3lyp_pm6/train/083807474-084008211.json new file mode 100644 index 0000000000000000000000000000000000000000..89531997548064823be6731e457ef8acbfac34fb --- /dev/null +++ b/data/b3lyp_pm6/train/083807474-084008211.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c377ab5de8a4aaa51bfebba43a0c2c20c6bbcd4175e5dff0a295dd208666f2d2 +size 3777628690 diff --git a/data/b3lyp_pm6/train/084008212-084208786.json b/data/b3lyp_pm6/train/084008212-084208786.json new file mode 100644 index 0000000000000000000000000000000000000000..05687830dd9acbe6330031a465320c543f276712 --- /dev/null +++ b/data/b3lyp_pm6/train/084008212-084208786.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30bb6fbe4e0895404388b15e8fcb82cbe81a4b9b02b2ce07c4c03e4fd0f08ed1 +size 3711540221 diff --git a/data/b3lyp_pm6/train/084208787-084410291.json b/data/b3lyp_pm6/train/084208787-084410291.json new file mode 100644 index 0000000000000000000000000000000000000000..5e48fde857fd590df381a0452898af27af00718b --- /dev/null +++ b/data/b3lyp_pm6/train/084208787-084410291.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e6e2e6f6e9acda8bf7c3ce4669914762569c293e351b450c84adc8c42d043237 +size 5055471720 diff --git a/data/b3lyp_pm6/train/084410292-084611212.json b/data/b3lyp_pm6/train/084410292-084611212.json new file mode 100644 index 0000000000000000000000000000000000000000..5510d4b7cfe9d4c4cbe767ebc683c3c526135f86 --- /dev/null +++ b/data/b3lyp_pm6/train/084410292-084611212.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a6b4d64cafc938e56ae63208689d4c41be15e89d9b8b20295245b4430075abe6 +size 4951695582 diff --git a/data/b3lyp_pm6/train/084611213-084812011.json b/data/b3lyp_pm6/train/084611213-084812011.json new file mode 100644 index 0000000000000000000000000000000000000000..771524e56a177875efadc1a598eb18791ceff412 --- /dev/null +++ b/data/b3lyp_pm6/train/084611213-084812011.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6122ff85b719bf1d82ad5852647fd5db2847000211438c955b37eaca96b49df6 +size 3451907673 diff --git a/data/b3lyp_pm6/train/084812012-086604548.json b/data/b3lyp_pm6/train/084812012-086604548.json new file mode 100644 index 0000000000000000000000000000000000000000..b600fcaaf4011ffff66023825e818120320e6f73 --- /dev/null +++ b/data/b3lyp_pm6/train/084812012-086604548.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a05b5404da79534a557fa391fb9364f5010584ca0bf9c407cf68395153d3eac5 +size 4993792800 diff --git a/data/b3lyp_pm6/train/086604549-086827831.json b/data/b3lyp_pm6/train/086604549-086827831.json new file mode 100644 index 0000000000000000000000000000000000000000..0103777b2174375d69a4e7ef80c9e4fbba13c903 --- /dev/null +++ b/data/b3lyp_pm6/train/086604549-086827831.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:faca8faac57bc8128387a66be2fae7eb1b6c1b69dbd4b780b9d9b4b12f52bae2 +size 5409089024 diff --git a/data/b3lyp_pm6/train/086827832-087050399.json b/data/b3lyp_pm6/train/086827832-087050399.json new file mode 100644 index 0000000000000000000000000000000000000000..24edce45b9d58e6aa6c32fa279f0709bd14f9c3f --- /dev/null +++ b/data/b3lyp_pm6/train/086827832-087050399.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3d162b691cb05388fd72d3284c942078c2193f493a134c314d17a162e731f8eb +size 5369805042 diff --git a/data/b3lyp_pm6/train/087050400-087301606.json b/data/b3lyp_pm6/train/087050400-087301606.json new file mode 100644 index 0000000000000000000000000000000000000000..e93caaecde22796d4e86b5d3ee87a6b636cfbf1b --- /dev/null +++ b/data/b3lyp_pm6/train/087050400-087301606.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e4c973f2271b8fd99258b76f060d432b20422a9f6f2b6d3c5c7c7274261c47f +size 5602656298 diff --git a/data/b3lyp_pm6/train/087301607-087551362.json b/data/b3lyp_pm6/train/087301607-087551362.json new file mode 100644 index 0000000000000000000000000000000000000000..912ba3e72efe3e98393e62980a096023206fb1bf --- /dev/null +++ b/data/b3lyp_pm6/train/087301607-087551362.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4168db7434a3f95a7c640e8fb80580a11093bc45bbd6445cfb4a5bb7ed7cbd36 +size 5649945252 diff --git a/data/b3lyp_pm6/train/087551363-087800478.json b/data/b3lyp_pm6/train/087551363-087800478.json new file mode 100644 index 0000000000000000000000000000000000000000..196c577a82f3bc89bcf93ee7a980eb687c98ec31 --- /dev/null +++ b/data/b3lyp_pm6/train/087551363-087800478.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e55d815754fcd7ccb50d75685caee3431296b34948a95b39a18279412566890 +size 5696678693 diff --git a/data/b3lyp_pm6/train/087800479-088065439.json b/data/b3lyp_pm6/train/087800479-088065439.json new file mode 100644 index 0000000000000000000000000000000000000000..d980e03b0c85dbe1843ca75874fa9433b78f6093 --- /dev/null +++ b/data/b3lyp_pm6/train/087800479-088065439.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f3e992d432591f8e92310525a68882432cd54cef765032473abbab50b716db6 +size 5745910186 diff --git a/data/b3lyp_pm6/train/088065440-088315670.json b/data/b3lyp_pm6/train/088065440-088315670.json new file mode 100644 index 0000000000000000000000000000000000000000..fc553b64d9f0a8422d1b415807486ea7b18d36ae --- /dev/null +++ b/data/b3lyp_pm6/train/088065440-088315670.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e2dbf614636735162d1fc9cc089ec00391de75b64e1c7e249018a977c520e42 +size 5816181667 diff --git a/data/b3lyp_pm6/train/088315671-088567103.json b/data/b3lyp_pm6/train/088315671-088567103.json new file mode 100644 index 0000000000000000000000000000000000000000..216e6933790bedfd1028267c83d6847cc3786e5d --- /dev/null +++ b/data/b3lyp_pm6/train/088315671-088567103.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:331114584b9a3d19c096aae34489aa32f386be996e8e49131513da67f5f03820 +size 5685406657 diff --git a/data/b3lyp_pm6/train/088567104-088811421.json b/data/b3lyp_pm6/train/088567104-088811421.json new file mode 100644 index 0000000000000000000000000000000000000000..99993ac551a0c2df98d7b1bb4ddbcadf847d06c1 --- /dev/null +++ b/data/b3lyp_pm6/train/088567104-088811421.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7a8e1639e4bf345da641b4fce800ab2112901e70e2b59efa889a31318839eae +size 5270206206 diff --git a/data/b3lyp_pm6/train/088811422-089044622.json b/data/b3lyp_pm6/train/088811422-089044622.json new file mode 100644 index 0000000000000000000000000000000000000000..a94431d3c48f410f2153913f2784b6faa015c2fa --- /dev/null +++ b/data/b3lyp_pm6/train/088811422-089044622.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ffff0eaada35aa9625d0fbc3244090376291d0d8c8cf825987b7d765cdd7b2e +size 5729047182 diff --git a/data/b3lyp_pm6/train/089044623-089269002.json b/data/b3lyp_pm6/train/089044623-089269002.json new file mode 100644 index 0000000000000000000000000000000000000000..34c0c8defd9277db6f3caac713d42ba4b2ad9d5d --- /dev/null +++ b/data/b3lyp_pm6/train/089044623-089269002.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:819e50f8951c66f9ddf2a40372303b460f8d454ffbcabc7b1ccf5fefb4be7f50 +size 5895187869 diff --git a/data/b3lyp_pm6/train/089269003-089495112.json b/data/b3lyp_pm6/train/089269003-089495112.json new file mode 100644 index 0000000000000000000000000000000000000000..aa483daeb906bcc3d0d850ba35799782ea7a34ef --- /dev/null +++ b/data/b3lyp_pm6/train/089269003-089495112.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:048d9f2bae69601a0b0fd24ac3207bc85d0797c78413108760417a224e36ce90 +size 5822004827 diff --git a/data/b3lyp_pm6/train/089495113-089716886.json b/data/b3lyp_pm6/train/089495113-089716886.json new file mode 100644 index 0000000000000000000000000000000000000000..96f9756b6555b7fbb7f8defaa843a6aeabe6ab7d --- /dev/null +++ b/data/b3lyp_pm6/train/089495113-089716886.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:92d540810643673e0b1c042190c31ecd7ad03252da34ef13d23e9cfbfebe81ca +size 6168198861 diff --git a/data/b3lyp_pm6/train/089716887-089938435.json b/data/b3lyp_pm6/train/089716887-089938435.json new file mode 100644 index 0000000000000000000000000000000000000000..4976c60e43ba46a7b77a9cdd126b6584e44f9510 --- /dev/null +++ b/data/b3lyp_pm6/train/089716887-089938435.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2285bb065f48f4531c576fabbfd8ac9720d129f0c02e5bdb11b412fc40bd7b84 +size 6124132687 diff --git a/data/b3lyp_pm6/train/089938436-090159715.json b/data/b3lyp_pm6/train/089938436-090159715.json new file mode 100644 index 0000000000000000000000000000000000000000..330ee3655eb4e375c8dda60d354171762b50a92d --- /dev/null +++ b/data/b3lyp_pm6/train/089938436-090159715.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:806a781432c96f50f81b67466acc90ac83466af6a144b34f6071803547d2472b +size 6183974951 diff --git a/data/b3lyp_pm6/train/090159716-090383532.json b/data/b3lyp_pm6/train/090159716-090383532.json new file mode 100644 index 0000000000000000000000000000000000000000..a94e0196c90ed48e0dd15c3ef52daf09805e5697 --- /dev/null +++ b/data/b3lyp_pm6/train/090159716-090383532.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7c613572a36e77442fea2a95651a8118a772df26993d37ec9601abfab2b6acea +size 6229826282 diff --git a/data/b3lyp_pm6/train/090383537-090596056.json b/data/b3lyp_pm6/train/090383537-090596056.json new file mode 100644 index 0000000000000000000000000000000000000000..272ca6814408df61fb46fed36fa8d2582be9a03d --- /dev/null +++ b/data/b3lyp_pm6/train/090383537-090596056.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fff4e440ecee2065a128d7dcfdbad34d63f098436f46942b3fb2e3bc5bdfe899 +size 5607724267 diff --git a/data/b3lyp_pm6/train/090596057-090835579.json b/data/b3lyp_pm6/train/090596057-090835579.json new file mode 100644 index 0000000000000000000000000000000000000000..1e3431d229b29b9cd0c946fbea27a46f9484950a --- /dev/null +++ b/data/b3lyp_pm6/train/090596057-090835579.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc73e5b654f13b289a4d87ff62e12e76643c073fb4d86345ff1e00ec2fadf9e2 +size 5808992387 diff --git a/data/b3lyp_pm6/train/090835580-091074700.json b/data/b3lyp_pm6/train/090835580-091074700.json new file mode 100644 index 0000000000000000000000000000000000000000..d0b19bad85afab5da6e75a2ac9c31e2f10c163f3 --- /dev/null +++ b/data/b3lyp_pm6/train/090835580-091074700.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a95100f4fd186b520bfbffe50c8b33607e7c866a50ba4d2583a83944d55c159a +size 5915016011 diff --git a/data/b3lyp_pm6/train/091074701-091308340.json b/data/b3lyp_pm6/train/091074701-091308340.json new file mode 100644 index 0000000000000000000000000000000000000000..681b7b1ad0b96426b7bb948cd61406a5d1a3d0a7 --- /dev/null +++ b/data/b3lyp_pm6/train/091074701-091308340.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ef7f0f3d85c790d2087f6bb140ada3705f34ac5296cebc863cf580a7c91e076a +size 5901990310 diff --git a/data/b3lyp_pm6/train/091308341-091541850.json b/data/b3lyp_pm6/train/091308341-091541850.json new file mode 100644 index 0000000000000000000000000000000000000000..32a65056efbac15f618208bcca30c3066214a7eb --- /dev/null +++ b/data/b3lyp_pm6/train/091308341-091541850.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bd8dc00d0c750182b320de0ef73430e763420d80cba63706ba710deb3439d8b5 +size 5904282115 diff --git a/data/b3lyp_pm6/train/091541851-091762561.json b/data/b3lyp_pm6/train/091541851-091762561.json new file mode 100644 index 0000000000000000000000000000000000000000..6a5d9d61dfe7e30ced6831923937f81a35ff378b --- /dev/null +++ b/data/b3lyp_pm6/train/091541851-091762561.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1d5ede587b474980c261ea545b19b8fc5c20f580c0845573820d343a864f9630 +size 5312627816 diff --git a/data/b3lyp_pm6/train/091762562-091996244.json b/data/b3lyp_pm6/train/091762562-091996244.json new file mode 100644 index 0000000000000000000000000000000000000000..e6f8be60fa0b84a25af7cc8055d0d9a6835a1ab8 --- /dev/null +++ b/data/b3lyp_pm6/train/091762562-091996244.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3928ef77bc145ff175480541a768a86df7a1bf9a67d2bc32fa6be0fb59230f0e +size 5368080488 diff --git a/data/b3lyp_pm6/train/091996246-092229789.json b/data/b3lyp_pm6/train/091996246-092229789.json new file mode 100644 index 0000000000000000000000000000000000000000..24ec72cdaad793a7ac9f7d252c3378a653508682 --- /dev/null +++ b/data/b3lyp_pm6/train/091996246-092229789.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e3b4b843e867b50f6176625387431758d2a49e29505858b5e38a8717db157dbc +size 5269950361 diff --git a/data/b3lyp_pm6/train/092229790-092436182.json b/data/b3lyp_pm6/train/092229790-092436182.json new file mode 100644 index 0000000000000000000000000000000000000000..a2ed5f048e2850b6a554bd8cde4fdc6c3230ea3e --- /dev/null +++ b/data/b3lyp_pm6/train/092229790-092436182.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e3025855e40703fe01a589e3e214ec8b54622bffe0a19445e31bcf1cf040a98f +size 5743722681 diff --git a/data/b3lyp_pm6/train/092436183-092639643.json b/data/b3lyp_pm6/train/092436183-092639643.json new file mode 100644 index 0000000000000000000000000000000000000000..644da3dbbd3acfe85f1c64a3cfb12594f4c46c4a --- /dev/null +++ b/data/b3lyp_pm6/train/092436183-092639643.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:db61c486caf7993d0412ec9b8b3227be62f8de63e8077d161551e58506d63474 +size 5897067693 diff --git a/data/b3lyp_pm6/train/092639644-092841886.json b/data/b3lyp_pm6/train/092639644-092841886.json new file mode 100644 index 0000000000000000000000000000000000000000..5329a6636001d42f425ebae15141d95be98438f5 --- /dev/null +++ b/data/b3lyp_pm6/train/092639644-092841886.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:87d079337b1c380d123585c431a850d997f3d03a278660b1f6db25feba68aa81 +size 6018732471 diff --git a/data/b3lyp_pm6/train/092841887-093044839.json b/data/b3lyp_pm6/train/092841887-093044839.json new file mode 100644 index 0000000000000000000000000000000000000000..0dd8f3f745307633279ffe726b6c42143dece628 --- /dev/null +++ b/data/b3lyp_pm6/train/092841887-093044839.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:98255f14f3a0b4139669f2aa55b9f0ee5335230f1f2d64deb294469978c70813 +size 5474555920 diff --git a/data/b3lyp_pm6/train/093044840-093246645.json b/data/b3lyp_pm6/train/093044840-093246645.json new file mode 100644 index 0000000000000000000000000000000000000000..2ddb6f6a2501f11432e306d64e66adf8ae3903a6 --- /dev/null +++ b/data/b3lyp_pm6/train/093044840-093246645.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7fdf1808d5d7f2215e9b21c051758e55af74f170359075a55764949d6c601be4 +size 5509638455 diff --git a/data/b3lyp_pm6/train/093246646-093447393.json b/data/b3lyp_pm6/train/093246646-093447393.json new file mode 100644 index 0000000000000000000000000000000000000000..011c2f54911913694a4b4cf082152934d5f89f96 --- /dev/null +++ b/data/b3lyp_pm6/train/093246646-093447393.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f9d05b9a6d7dd877928d05b10197dfa04966442da895777ae6d7d5b8f06f1b6b +size 4334137306 diff --git a/data/b3lyp_pm6/train/093447394-093649965.json b/data/b3lyp_pm6/train/093447394-093649965.json new file mode 100644 index 0000000000000000000000000000000000000000..7c406f61b783b34eb8f8046213d8b3d44a9e0596 --- /dev/null +++ b/data/b3lyp_pm6/train/093447394-093649965.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c6367b184b9f337e817ce565f9f33a46ab80934b8e22f41ca83414c5b934fc3b +size 5134922280 diff --git a/data/b3lyp_pm6/train/093649966-093851046.json b/data/b3lyp_pm6/train/093649966-093851046.json new file mode 100644 index 0000000000000000000000000000000000000000..e941594454aa34f16fc1813451e88875dcfbde46 --- /dev/null +++ b/data/b3lyp_pm6/train/093649966-093851046.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62a80527de181f6636137379cba64a48fd40edeeb4004fcf9e2f782a2e8b5551 +size 4719991848 diff --git a/data/b3lyp_pm6/train/093851047-094052601.json b/data/b3lyp_pm6/train/093851047-094052601.json new file mode 100644 index 0000000000000000000000000000000000000000..70ded50f3bf6185d82fea1e4d2698248f4df02ef --- /dev/null +++ b/data/b3lyp_pm6/train/093851047-094052601.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8beda59b95fa9a400deeadea53aef8a93e719449d3eace310a37da4587ad18cb +size 4553448039 diff --git a/data/b3lyp_pm6/train/094052602-094253941.json b/data/b3lyp_pm6/train/094052602-094253941.json new file mode 100644 index 0000000000000000000000000000000000000000..87f44dd9b0eec80b1843c80f0d3f3eea37f70298 --- /dev/null +++ b/data/b3lyp_pm6/train/094052602-094253941.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5cc97d6a4e54aff860d5cd5e3dd3a7d0f1c466f2e926ffd584a84b7dda34935a +size 4979518600 diff --git a/data/b3lyp_pm6/train/094253942-094454501.json b/data/b3lyp_pm6/train/094253942-094454501.json new file mode 100644 index 0000000000000000000000000000000000000000..9e67d8885c033e9653f44e88fb9f37b837ee14f2 --- /dev/null +++ b/data/b3lyp_pm6/train/094253942-094454501.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:19317a650ca38feb90605111c17bbccef5a27ccae7146a9da6ab7798e755d0cf +size 4348215934 diff --git a/data/b3lyp_pm6/train/094454502-094655257.json b/data/b3lyp_pm6/train/094454502-094655257.json new file mode 100644 index 0000000000000000000000000000000000000000..1b17374d99804d07e884f4e38db2c8c7290e2058 --- /dev/null +++ b/data/b3lyp_pm6/train/094454502-094655257.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:65cdbbde1e449c2721438c59bd09fdac64e4949a237856fdb6a3a153a3bb6f6f +size 4856680011 diff --git a/data/b3lyp_pm6/train/094655258-094857535.json b/data/b3lyp_pm6/train/094655258-094857535.json new file mode 100644 index 0000000000000000000000000000000000000000..52ee1e26012477e82d641f888ca2602246d0da08 --- /dev/null +++ b/data/b3lyp_pm6/train/094655258-094857535.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:66f9fb5c325473e710acf8d5579692a3ca77150679f95b8d9a6af55de30e22ce +size 4820563443 diff --git a/data/b3lyp_pm6/train/094857536-095059741.json b/data/b3lyp_pm6/train/094857536-095059741.json new file mode 100644 index 0000000000000000000000000000000000000000..7515d5b2f999f99128cf562b0a369777f47bd093 --- /dev/null +++ b/data/b3lyp_pm6/train/094857536-095059741.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8e3c9733a06bdd143e49dfeba896f899bcdf6dfc6a4639a046d78cd519f68da +size 4423285253 diff --git a/data/b3lyp_pm6/train/095059742-095261251.json b/data/b3lyp_pm6/train/095059742-095261251.json new file mode 100644 index 0000000000000000000000000000000000000000..30f67b558eb8f8f508d1af80a70b24fcf3b4587a --- /dev/null +++ b/data/b3lyp_pm6/train/095059742-095261251.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ea272175292ad43c0cbeaacf2ff5753a24c63c4a7c4305e44bf0ac2e9025061a +size 5406452453 diff --git a/data/b3lyp_pm6/train/095261252-095462819.json b/data/b3lyp_pm6/train/095261252-095462819.json new file mode 100644 index 0000000000000000000000000000000000000000..4d8196e1e443d6fc42341bf66fa50eaef01fed8e --- /dev/null +++ b/data/b3lyp_pm6/train/095261252-095462819.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:675a08d6c8c3240e2008cb704dd42ef41e8ea338fbfa994db5da157f98336338 +size 4737366484 diff --git a/data/b3lyp_pm6/train/095462820-095664612.json b/data/b3lyp_pm6/train/095462820-095664612.json new file mode 100644 index 0000000000000000000000000000000000000000..e9dd5383e7811ab94af1c33ce1a44db80f28e012 --- /dev/null +++ b/data/b3lyp_pm6/train/095462820-095664612.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fdb8515b8f1e8cb617e5bd18541f04924740e52001cf4155897fb00585f02672 +size 4935583107 diff --git a/data/b3lyp_pm6/train/095664613-095867002.json b/data/b3lyp_pm6/train/095664613-095867002.json new file mode 100644 index 0000000000000000000000000000000000000000..1d27097031437c7ccf993b54918177af3a1f0397 --- /dev/null +++ b/data/b3lyp_pm6/train/095664613-095867002.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f7d1b5188a8e69eec5e43709d6ee123d809c80a6675539b2b238f145097d3a3f +size 5423933035 diff --git a/data/b3lyp_pm6/train/095867003-096068543.json b/data/b3lyp_pm6/train/095867003-096068543.json new file mode 100644 index 0000000000000000000000000000000000000000..210630482055484dbba5791f4815b60ad58cd92b --- /dev/null +++ b/data/b3lyp_pm6/train/095867003-096068543.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b26f40800792258bf1ab9c7f6b8cece8e6ab62d6f757678b6be407af7c136018 +size 4584356537 diff --git a/data/b3lyp_pm6/train/096068544-096269671.json b/data/b3lyp_pm6/train/096068544-096269671.json new file mode 100644 index 0000000000000000000000000000000000000000..0008671db18bbbec9eedc331de091b0aec8eb350 --- /dev/null +++ b/data/b3lyp_pm6/train/096068544-096269671.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:90645a1060800f22350dd4e71d50949992cda8a2e79872f7bcb69e1cffcca2da +size 4268197607 diff --git a/data/b3lyp_pm6/train/096269672-096471110.json b/data/b3lyp_pm6/train/096269672-096471110.json new file mode 100644 index 0000000000000000000000000000000000000000..ff604f4fc757a84b22f2c9c8b81485472695d9ec --- /dev/null +++ b/data/b3lyp_pm6/train/096269672-096471110.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fcad7c7694de57d006dd166df3addf6e20fe3ae837ca921c0e7e200aa6daaca6 +size 4685174570 diff --git a/data/b3lyp_pm6/train/096471111-096672924.json b/data/b3lyp_pm6/train/096471111-096672924.json new file mode 100644 index 0000000000000000000000000000000000000000..7037f23b6543fe1c32b6332ace43dfa57758f14e --- /dev/null +++ b/data/b3lyp_pm6/train/096471111-096672924.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:76ec0da5369c7f6bd69dcdd4cd2a416572e3b528f6ef4bfb09b15d9fa528ef56 +size 4491543265 diff --git a/data/b3lyp_pm6/train/096672925-096874348.json b/data/b3lyp_pm6/train/096672925-096874348.json new file mode 100644 index 0000000000000000000000000000000000000000..713588b42a816d5fe3955a59d8f668a86eeaa486 --- /dev/null +++ b/data/b3lyp_pm6/train/096672925-096874348.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c866c607bac135484271c32684d6843f3edbcf6946567a419ec665f16a319c4c +size 3778800295 diff --git a/data/b3lyp_pm6/train/096874349-097076075.json b/data/b3lyp_pm6/train/096874349-097076075.json new file mode 100644 index 0000000000000000000000000000000000000000..29f9d2d9d9528e28c23b71e9292b721a0a105a87 --- /dev/null +++ b/data/b3lyp_pm6/train/096874349-097076075.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:56cfe1c250d58ceff59b19b7a8fda765f4742582bb19722c5d107662a1b691e0 +size 4410341117 diff --git a/data/b3lyp_pm6/train/097076076-097278003.json b/data/b3lyp_pm6/train/097076076-097278003.json new file mode 100644 index 0000000000000000000000000000000000000000..291bb80f01e33896bedc4e5516fce7afe324af31 --- /dev/null +++ b/data/b3lyp_pm6/train/097076076-097278003.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1c4c155413968e81b6f926196dee81e56cdf148209363fb254a913025893af79 +size 5048171433 diff --git a/data/b3lyp_pm6/train/097278004-097482378.json b/data/b3lyp_pm6/train/097278004-097482378.json new file mode 100644 index 0000000000000000000000000000000000000000..57bcc0a7a940eaa2a7f5f4f4c8fd71adac345cfa --- /dev/null +++ b/data/b3lyp_pm6/train/097278004-097482378.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:630169ac48e4a6183ad245cc197c46f69da851e579d7bfdde2d01d81da66ee65 +size 5089632266 diff --git a/data/b3lyp_pm6/train/097482379-097684978.json b/data/b3lyp_pm6/train/097482379-097684978.json new file mode 100644 index 0000000000000000000000000000000000000000..df7db4399f3f85b68dbe9c8ee7bb558e8734511e --- /dev/null +++ b/data/b3lyp_pm6/train/097482379-097684978.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e198cb676189490b0f1ca72d70bd559d68b089febbd72a64e84a4548f128a283 +size 5060406956 diff --git a/data/b3lyp_pm6/train/097684979-097886616.json b/data/b3lyp_pm6/train/097684979-097886616.json new file mode 100644 index 0000000000000000000000000000000000000000..e96cbf9011ed5b7c15606b675c029b7cd121cdd3 --- /dev/null +++ b/data/b3lyp_pm6/train/097684979-097886616.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8f82da750efdc13c9f429c5164ea29d521eb714f85c38b2e0b4140f35ec15940 +size 4757305134 diff --git a/data/b3lyp_pm6/train/097886617-098106994.json b/data/b3lyp_pm6/train/097886617-098106994.json new file mode 100644 index 0000000000000000000000000000000000000000..65ec5f0b5bec8a3b20ead7865a4596081b9b1f50 --- /dev/null +++ b/data/b3lyp_pm6/train/097886617-098106994.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f9126444f0b6da010a81e0701b3462f177b91cf52b620db26e1f3ff51eaa950 +size 5740479625 diff --git a/data/b3lyp_pm6/train/098106995-098388561.json b/data/b3lyp_pm6/train/098106995-098388561.json new file mode 100644 index 0000000000000000000000000000000000000000..eff8a1c6e50e51af58afea3e885fe5b8aef63502 --- /dev/null +++ b/data/b3lyp_pm6/train/098106995-098388561.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eb6860edeba52ea5b6b756b327b78facd3bdc735fe12ffd82dde614ddd5f2ff6 +size 6624142565 diff --git a/data/b3lyp_pm6/train/098388562-098635915.json b/data/b3lyp_pm6/train/098388562-098635915.json new file mode 100644 index 0000000000000000000000000000000000000000..4953fb63269300838e92ddccbdfd8ba590df647b --- /dev/null +++ b/data/b3lyp_pm6/train/098388562-098635915.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be9d4333dcc4880eccd667daf9d55cd16d77407db8526aec9e600cd2696cfbca +size 5401879906 diff --git a/data/b3lyp_pm6/train/098635916-098855979.json b/data/b3lyp_pm6/train/098635916-098855979.json new file mode 100644 index 0000000000000000000000000000000000000000..01aee2173db48099eaa709aa193540599c89319e --- /dev/null +++ b/data/b3lyp_pm6/train/098635916-098855979.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:86660a36f5d3ab44a2cf1f217b6e460ccad8a7fa34411632c973b5a05ec16c43 +size 5808739062 diff --git a/data/b3lyp_pm6/train/098855980-099060097.json b/data/b3lyp_pm6/train/098855980-099060097.json new file mode 100644 index 0000000000000000000000000000000000000000..b4410d4d8cea5d583e9d7fcaea0b5e6956e97680 --- /dev/null +++ b/data/b3lyp_pm6/train/098855980-099060097.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a5e2cb58ae95b4513b208d0466b818ed3cc42e20dcbf1ce83f490d2eb9cba726 +size 6095925962 diff --git a/data/b3lyp_pm6/train/099060098-099266087.json b/data/b3lyp_pm6/train/099060098-099266087.json new file mode 100644 index 0000000000000000000000000000000000000000..57fa70c1479d4fb978be0b463da82bd05cb69670 --- /dev/null +++ b/data/b3lyp_pm6/train/099060098-099266087.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e7e1ada858e094fd507a3164b1bc4755140885fe7a2cf22f887584c029c1530d +size 5991420966 diff --git a/data/b3lyp_pm6/train/099266088-099468150.json b/data/b3lyp_pm6/train/099266088-099468150.json new file mode 100644 index 0000000000000000000000000000000000000000..2aec65ff52a0f3b9f470c3fb48b0acb99e495aa6 --- /dev/null +++ b/data/b3lyp_pm6/train/099266088-099468150.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:198a3f9c307cef5b996cc8597c8374c47032117ce229b76845a96ae2e40e39c8 +size 5981617960 diff --git a/data/b3lyp_pm6/train/099468151-099697131.json b/data/b3lyp_pm6/train/099468151-099697131.json new file mode 100644 index 0000000000000000000000000000000000000000..23fb967d7cfea7768baf53331edd5e43998cc0ef --- /dev/null +++ b/data/b3lyp_pm6/train/099468151-099697131.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4bb51f8c5159f821f101c24c9eaca03498c3751be8e8e3c072a153741348f3e4 +size 6246966633 diff --git a/data/b3lyp_pm6/train/099697132-099916490.json b/data/b3lyp_pm6/train/099697132-099916490.json new file mode 100644 index 0000000000000000000000000000000000000000..b6a529e86e0683c09e04976d5b16657600a19514 --- /dev/null +++ b/data/b3lyp_pm6/train/099697132-099916490.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4aa3b33cae287471eb3e07f89b1ab837d239f85af68378f25027ddb2674e7e3d +size 5379363301 diff --git a/data/b3lyp_pm6/train/099916491-100130171.json b/data/b3lyp_pm6/train/099916491-100130171.json new file mode 100644 index 0000000000000000000000000000000000000000..c96b5386f82d655c25317bbf12b8ee6508a8cec3 --- /dev/null +++ b/data/b3lyp_pm6/train/099916491-100130171.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7eff2df2adc5f12bc884dc8fcb32564148e50634f00602429a9feb4088359145 +size 5546293642 diff --git a/data/b3lyp_pm6/train/100130172-100331197.json b/data/b3lyp_pm6/train/100130172-100331197.json new file mode 100644 index 0000000000000000000000000000000000000000..8bec7b2ecc797e38a4f9cd9b5d227a66c6537e17 --- /dev/null +++ b/data/b3lyp_pm6/train/100130172-100331197.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fdc7b76f38b541a513c970f953613c9506c6474f957453609ec54b78c1ec4c72 +size 6735113624 diff --git a/data/b3lyp_pm6/train/100331198-100532635.json b/data/b3lyp_pm6/train/100331198-100532635.json new file mode 100644 index 0000000000000000000000000000000000000000..23dc80ad0d4693042d282528560c594b113dcc11 --- /dev/null +++ b/data/b3lyp_pm6/train/100331198-100532635.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7c4c1509622b4dcac3339311c3239a804236583dc009cec880906a449bb9eaf +size 6923749552 diff --git a/data/b3lyp_pm6/train/100532636-100737716.json b/data/b3lyp_pm6/train/100532636-100737716.json new file mode 100644 index 0000000000000000000000000000000000000000..6337f96a424a86de2a4302296022b1a136e16ae1 --- /dev/null +++ b/data/b3lyp_pm6/train/100532636-100737716.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14f8c8bb8fb2974c8c4ea2eb0b9713e7b69bb6333f551ef675de5064e8d50759 +size 6458065990 diff --git a/data/b3lyp_pm6/train/100737717-100988360.json b/data/b3lyp_pm6/train/100737717-100988360.json new file mode 100644 index 0000000000000000000000000000000000000000..5d178876aa4c16bc47ec8b674e86f940ccb2a209 --- /dev/null +++ b/data/b3lyp_pm6/train/100737717-100988360.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c10a9babef63177492f511d8f4afa68fc1b9ca22ff1e48dadf6261b17a261378 +size 5784578416 diff --git a/data/b3lyp_pm6/train/100988361-101253712.json b/data/b3lyp_pm6/train/100988361-101253712.json new file mode 100644 index 0000000000000000000000000000000000000000..ee78b576ed9a4a8118c97abf37e98a8013158f62 --- /dev/null +++ b/data/b3lyp_pm6/train/100988361-101253712.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6b71ab4a14f2d36aabdaacbe942ba9a12e45fe75d6a436391e10c100b22e8175 +size 5760252106 diff --git a/data/b3lyp_pm6/train/101253713-101520799.json b/data/b3lyp_pm6/train/101253713-101520799.json new file mode 100644 index 0000000000000000000000000000000000000000..f35856f1e3e4f4ec0fcd22d8f2e3da89dbba5efc --- /dev/null +++ b/data/b3lyp_pm6/train/101253713-101520799.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:65d5c0ce15cc1104bfa251bc4111f1790e236725206b4f79e93d7a16a0d19bcb +size 5899010207 diff --git a/data/b3lyp_pm6/train/101520800-101784274.json b/data/b3lyp_pm6/train/101520800-101784274.json new file mode 100644 index 0000000000000000000000000000000000000000..d7481dbeb807fe64f257b0bc2ebccb6d0324d459 --- /dev/null +++ b/data/b3lyp_pm6/train/101520800-101784274.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:606db445868dc7f94314f58645e566e8beec1131cb8d2ba59c44469ea439840e +size 5684732001 diff --git a/data/b3lyp_pm6/train/101784275-102042995.json b/data/b3lyp_pm6/train/101784275-102042995.json new file mode 100644 index 0000000000000000000000000000000000000000..270f3031d0815b4ef3e7e8bc6d607e0ad01e1a27 --- /dev/null +++ b/data/b3lyp_pm6/train/101784275-102042995.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3412e115cde68adfd4b4a4926feae25c99d94dda1ba50dcaa00f8cd31f6f49aa +size 5818287047 diff --git a/data/b3lyp_pm6/train/102042996-102298261.json b/data/b3lyp_pm6/train/102042996-102298261.json new file mode 100644 index 0000000000000000000000000000000000000000..aca48ead3995b4eaba1d3e4974e843fbda28fa4d --- /dev/null +++ b/data/b3lyp_pm6/train/102042996-102298261.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5edabe1fc1bce0af3b86d6c0f35db64a4f6a4a7944d68ab73926892562db1c33 +size 5717635025 diff --git a/data/b3lyp_pm6/train/102298264-102548258.json b/data/b3lyp_pm6/train/102298264-102548258.json new file mode 100644 index 0000000000000000000000000000000000000000..3a13a6a2c27950cb39add43364d615628ccdeff0 --- /dev/null +++ b/data/b3lyp_pm6/train/102298264-102548258.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:436e0052471495e79c287950f8735d24dd822ce01e9ef1173a379378d5e390ce +size 5622957961 diff --git a/data/b3lyp_pm6/train/102548259-102756502.json b/data/b3lyp_pm6/train/102548259-102756502.json new file mode 100644 index 0000000000000000000000000000000000000000..5482a68e99556be4b62c86a696f8f5aa87a19193 --- /dev/null +++ b/data/b3lyp_pm6/train/102548259-102756502.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:273b85571c1f6debb8a443696624963aa988613ba890f841c31b8517ec0ecc50 +size 4360173361 diff --git a/data/b3lyp_pm6/train/102756503-102957566.json b/data/b3lyp_pm6/train/102756503-102957566.json new file mode 100644 index 0000000000000000000000000000000000000000..e5970cd70f6d31cd20fc379457410134b96e4534 --- /dev/null +++ b/data/b3lyp_pm6/train/102756503-102957566.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c4b21f20010cf341c24e58e0861ee082d743a478c68311a5f27f13099fd72602 +size 4130170399 diff --git a/data/b3lyp_pm6/train/102957567-103158478.json b/data/b3lyp_pm6/train/102957567-103158478.json new file mode 100644 index 0000000000000000000000000000000000000000..7e3ded7288f9784af366c0fcc3685714302d04e5 --- /dev/null +++ b/data/b3lyp_pm6/train/102957567-103158478.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f6cb7b4f45c2e508b412fd1578d7e1e4192d172ae2e78440ee4c9b8101bbdb63 +size 4078952344 diff --git a/data/b3lyp_pm6/train/103158479-103359312.json b/data/b3lyp_pm6/train/103158479-103359312.json new file mode 100644 index 0000000000000000000000000000000000000000..016f7a452fa5471db4495c5077d51d8867de278e --- /dev/null +++ b/data/b3lyp_pm6/train/103158479-103359312.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a536dc8d36cf7a162f46842cc8f9cdf9342920f151e0f82d89d82b7ee35a3f78 +size 4105046682 diff --git a/data/b3lyp_pm6/train/103359313-103560061.json b/data/b3lyp_pm6/train/103359313-103560061.json new file mode 100644 index 0000000000000000000000000000000000000000..478a5cb35b21a1ec2d1342ce3a455d73a0761e1c --- /dev/null +++ b/data/b3lyp_pm6/train/103359313-103560061.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c10dd011826d6ab781fefab64fb24e8fb2ef7e9be9f5e1c0d1352a01160b17f7 +size 4071023061 diff --git a/data/b3lyp_pm6/train/103560062-103844950.json b/data/b3lyp_pm6/train/103560062-103844950.json new file mode 100644 index 0000000000000000000000000000000000000000..e57eaafa323377fc959a0de41b0e25291ec1c6a0 --- /dev/null +++ b/data/b3lyp_pm6/train/103560062-103844950.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:becb4c719019037d34b94cbbba9a86c7ff9cad4af09fc68e47523bbbf569537b +size 4111253035 diff --git a/data/b3lyp_pm6/train/103844951-104045736.json b/data/b3lyp_pm6/train/103844951-104045736.json new file mode 100644 index 0000000000000000000000000000000000000000..5f34a66176d706504e9f9a229977d38c99325984 --- /dev/null +++ b/data/b3lyp_pm6/train/103844951-104045736.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:283dfc70af860ee99644f1c91f24905464d598c1caa307f24f54a5acea2f6400 +size 4108642167 diff --git a/data/b3lyp_pm6/train/104045737-104246570.json b/data/b3lyp_pm6/train/104045737-104246570.json new file mode 100644 index 0000000000000000000000000000000000000000..c6d612466e60d0f80a224a5e2ea21cac3c4ba67b --- /dev/null +++ b/data/b3lyp_pm6/train/104045737-104246570.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b62c2ac4501b85ab006a44f1889a8f510ca2ef83db3246ee123bcec86dd6179 +size 4110684383 diff --git a/data/b3lyp_pm6/train/104246571-104447580.json b/data/b3lyp_pm6/train/104246571-104447580.json new file mode 100644 index 0000000000000000000000000000000000000000..7f9e2a08eb2ca3877e3d046a13abf8a766d311ed --- /dev/null +++ b/data/b3lyp_pm6/train/104246571-104447580.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e15b953b87561b88d8a3747e5096af0972041e4b421d277c00022cb07226686a +size 4182450700 diff --git a/data/b3lyp_pm6/train/104447581-104648368.json b/data/b3lyp_pm6/train/104447581-104648368.json new file mode 100644 index 0000000000000000000000000000000000000000..9ab7ad511f06fdad7bec63b83e41b11b96bb5ed5 --- /dev/null +++ b/data/b3lyp_pm6/train/104447581-104648368.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dbd2961396c5bafaaf3fa1fea5d87aeb69d84cdbc70faa1f2d1791d8687af854 +size 4102415340 diff --git a/data/b3lyp_pm6/train/104648369-104849338.json b/data/b3lyp_pm6/train/104648369-104849338.json new file mode 100644 index 0000000000000000000000000000000000000000..14e278cdaf4b312f83196072620b1e526a862bc6 --- /dev/null +++ b/data/b3lyp_pm6/train/104648369-104849338.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e0369291c63710d0bb0bea5f1e95dcf61021d0210ab50f54d03d1e110093cea9 +size 4069017071 diff --git a/data/b3lyp_pm6/train/104849339-105050142.json b/data/b3lyp_pm6/train/104849339-105050142.json new file mode 100644 index 0000000000000000000000000000000000000000..6f50fdfb155d491c92b9f42f3bd5e3d33575d4e9 --- /dev/null +++ b/data/b3lyp_pm6/train/104849339-105050142.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37a301b298cb21291a3c52a426aa0ec05ffbef1d55fb88b3b79cc91124e5372d +size 4163198935 diff --git a/data/b3lyp_pm6/train/105050143-105250934.json b/data/b3lyp_pm6/train/105050143-105250934.json new file mode 100644 index 0000000000000000000000000000000000000000..a9c602cd7f280e1a72c021b86615ea0eddcbd7a0 --- /dev/null +++ b/data/b3lyp_pm6/train/105050143-105250934.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f6147a6f865aaba72644d4d439c3b428f931a69aa9e48d00502829c3f7fd5f59 +size 4137350844 diff --git a/data/b3lyp_pm6/train/105250935-105451909.json b/data/b3lyp_pm6/train/105250935-105451909.json new file mode 100644 index 0000000000000000000000000000000000000000..c44190c955ba23d51fb4bdd55777ba41dede893a --- /dev/null +++ b/data/b3lyp_pm6/train/105250935-105451909.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bedcf275e294f88b048725d51ecd18a5e0bc2f2fc34c87cba6912e7e8527fcc1 +size 3986489197 diff --git a/data/b3lyp_pm6/train/105451910-105653107.json b/data/b3lyp_pm6/train/105451910-105653107.json new file mode 100644 index 0000000000000000000000000000000000000000..58e526ad2a20301f6805a02853f87fdce36df4ae --- /dev/null +++ b/data/b3lyp_pm6/train/105451910-105653107.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d85b2b8f66b8ef17d8935008dd8d651c27c6d72a5089f3e5462c3b97be278ba0 +size 3997370827 diff --git a/data/b3lyp_pm6/train/105653108-105853686.json b/data/b3lyp_pm6/train/105653108-105853686.json new file mode 100644 index 0000000000000000000000000000000000000000..a8a3e740bf7a12c9ec6d3dbcbdea08ea870f5956 --- /dev/null +++ b/data/b3lyp_pm6/train/105653108-105853686.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5dbbe8ed33188b18db0365d1d6a111a05245a4a348d41935b19d61930c946fa3 +size 4232203527 diff --git a/data/b3lyp_pm6/train/105853687-106054711.json b/data/b3lyp_pm6/train/105853687-106054711.json new file mode 100644 index 0000000000000000000000000000000000000000..532ee97c1b83753728455dfc43e999b4f3aaaffb --- /dev/null +++ b/data/b3lyp_pm6/train/105853687-106054711.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8ef2bcdd6240cdf13ec43725d2865161c4a583a94c7b23008ac831b72d7bc553 +size 4328560014 diff --git a/data/b3lyp_pm6/train/106054712-106255749.json b/data/b3lyp_pm6/train/106054712-106255749.json new file mode 100644 index 0000000000000000000000000000000000000000..ff532e7733007220304cc5642ee7dffaa66658d5 --- /dev/null +++ b/data/b3lyp_pm6/train/106054712-106255749.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:47bc0460a05562948368c439d07cdf2a9bb92127423d91d80fc34a702e41c032 +size 4127895172 diff --git a/data/b3lyp_pm6/train/106255750-106457061.json b/data/b3lyp_pm6/train/106255750-106457061.json new file mode 100644 index 0000000000000000000000000000000000000000..1181a04a3624dfa2446f11ab56cc0efd88d54f08 --- /dev/null +++ b/data/b3lyp_pm6/train/106255750-106457061.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b4d052f9cc4ee143fbedb5587b3460891dd1ea967c1f1c121ac85890e432ae4 +size 4067352043 diff --git a/data/b3lyp_pm6/train/106457062-106657998.json b/data/b3lyp_pm6/train/106457062-106657998.json new file mode 100644 index 0000000000000000000000000000000000000000..a73b286d39b0ad1665ddd01a416770b405f83c89 --- /dev/null +++ b/data/b3lyp_pm6/train/106457062-106657998.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:215e39e5084d2d1ebe55de6e2117d388ba70d485da804d6ef0c257e73543d95f +size 4170120149 diff --git a/data/b3lyp_pm6/train/106657999-106860006.json b/data/b3lyp_pm6/train/106657999-106860006.json new file mode 100644 index 0000000000000000000000000000000000000000..0c93e22ce593c43e57ed80f8c68136c84ce88d7e --- /dev/null +++ b/data/b3lyp_pm6/train/106657999-106860006.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1cf87a67a720f273f8fcb79e90e30a96fa05e09be2ad7af5b3e4797f8478e6b5 +size 4094228486 diff --git a/data/b3lyp_pm6/train/106860007-107061194.json b/data/b3lyp_pm6/train/106860007-107061194.json new file mode 100644 index 0000000000000000000000000000000000000000..37d5a5759396f0f8a51c528ee6ee2f278eba10a7 --- /dev/null +++ b/data/b3lyp_pm6/train/106860007-107061194.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cc30d8cdc0c7505e0e2fdc333c5f63670072019ee18b59f04f0efd5db0b429a1 +size 4035232917 diff --git a/data/b3lyp_pm6/train/107061195-107262256.json b/data/b3lyp_pm6/train/107061195-107262256.json new file mode 100644 index 0000000000000000000000000000000000000000..89a1f807526cbfe8e5781a3c8a492cfde97d6fab --- /dev/null +++ b/data/b3lyp_pm6/train/107061195-107262256.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1411c9ebb0de974d130258194de9bbbac42396ff5b88b1f844147e1872be9178 +size 4247818460 diff --git a/data/b3lyp_pm6/train/107262257-107463347.json b/data/b3lyp_pm6/train/107262257-107463347.json new file mode 100644 index 0000000000000000000000000000000000000000..eb428a19481bb42d206b50e475cf99bccb8f5a1f --- /dev/null +++ b/data/b3lyp_pm6/train/107262257-107463347.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2e15684819da2841f1d8dea95d4fe1b5c33d0e93e8ffac2bfda7d2380195e4e6 +size 4141516856 diff --git a/data/b3lyp_pm6/train/107463348-107664737.json b/data/b3lyp_pm6/train/107463348-107664737.json new file mode 100644 index 0000000000000000000000000000000000000000..c87b63103ab80c13603cab418f86dcf42f44f1ae --- /dev/null +++ b/data/b3lyp_pm6/train/107463348-107664737.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4d379c5e38ff12c281a04a79ead4d4e9122743821f2312a5c6fe22f1c9ea7d82 +size 4014771910 diff --git a/data/b3lyp_pm6/train/107664738-107866036.json b/data/b3lyp_pm6/train/107664738-107866036.json new file mode 100644 index 0000000000000000000000000000000000000000..1a016329d3b8ba04a3ca3b76a0a65ab1573100e1 --- /dev/null +++ b/data/b3lyp_pm6/train/107664738-107866036.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f59f26ae2b305227c8469563ce28bc807afd73ef2c92cef9b34b863e458fa20 +size 4093296832 diff --git a/data/b3lyp_pm6/train/107866037-108067849.json b/data/b3lyp_pm6/train/107866037-108067849.json new file mode 100644 index 0000000000000000000000000000000000000000..c8ef43684b9cd8fa8c509470a7bafbe3ddf90428 --- /dev/null +++ b/data/b3lyp_pm6/train/107866037-108067849.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1ff62a70093f1d875011269137fbc9578c1f75a0e1e26978f53c4591e68652fe +size 4028678868 diff --git a/data/b3lyp_pm6/train/108067850-108269162.json b/data/b3lyp_pm6/train/108067850-108269162.json new file mode 100644 index 0000000000000000000000000000000000000000..939bca508289734a1efb81bda4107b09625fff4e --- /dev/null +++ b/data/b3lyp_pm6/train/108067850-108269162.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:295af98e9a8c3b3dd451a6afec115acebb91cd1529043da402e4ff47a7483bb1 +size 4034379819 diff --git a/data/b3lyp_pm6/train/108269163-108469988.json b/data/b3lyp_pm6/train/108269163-108469988.json new file mode 100644 index 0000000000000000000000000000000000000000..e23f80b3f81f6f3057bcc99c415408812eef4086 --- /dev/null +++ b/data/b3lyp_pm6/train/108269163-108469988.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0db59184fcec2598c9704fdd449fe307af87c4bdf0879c183d64c308c49ddcfa +size 4441875895 diff --git a/data/b3lyp_pm6/train/108469989-108670985.json b/data/b3lyp_pm6/train/108469989-108670985.json new file mode 100644 index 0000000000000000000000000000000000000000..b22e9cbeba5c7f29fff8cf10e8534987adcdd3aa --- /dev/null +++ b/data/b3lyp_pm6/train/108469989-108670985.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9d82784f71bb57ddade576baa820224d4e606b0089e159cc596157cbc737c8a +size 5757270712 diff --git a/data/b3lyp_pm6/train/108670986-108872508.json b/data/b3lyp_pm6/train/108670986-108872508.json new file mode 100644 index 0000000000000000000000000000000000000000..cd02c36c714fb75f2860eede82947d2eeabfef18 --- /dev/null +++ b/data/b3lyp_pm6/train/108670986-108872508.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:64da887a44466f6750e0853d323233f96479d2bc6f09c44c71ca1cdeda9ba61d +size 5863665664 diff --git a/data/b3lyp_pm6/train/108872509-109073823.json b/data/b3lyp_pm6/train/108872509-109073823.json new file mode 100644 index 0000000000000000000000000000000000000000..97d688654215d0233db3d7525d36289001e97d0c --- /dev/null +++ b/data/b3lyp_pm6/train/108872509-109073823.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:13c74be924af7957865681d307a180780e6243cac2d14074551fab98ac8b3e97 +size 5148888398 diff --git a/data/b3lyp_pm6/train/109073824-109274930.json b/data/b3lyp_pm6/train/109073824-109274930.json new file mode 100644 index 0000000000000000000000000000000000000000..7c0e9f74f61065862c68be671bc564f2c753bee5 --- /dev/null +++ b/data/b3lyp_pm6/train/109073824-109274930.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9bfb0ac166b823750f6c551774f76521a30f62a1ddffc0ac76f6255daeeb2709 +size 5360684310 diff --git a/data/b3lyp_pm6/train/109274931-109483471.json b/data/b3lyp_pm6/train/109274931-109483471.json new file mode 100644 index 0000000000000000000000000000000000000000..74d7fcb89256653c93bc89ba48178592c3fa89ac --- /dev/null +++ b/data/b3lyp_pm6/train/109274931-109483471.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d8b011596488504d08ef55df596136eb605380356a23800bd0ff363957d09f8e +size 5584956665 diff --git a/data/b3lyp_pm6/train/109483473-109698558.json b/data/b3lyp_pm6/train/109483473-109698558.json new file mode 100644 index 0000000000000000000000000000000000000000..1a3aefcfb6002d1aa2505d84e71a799060ca56f3 --- /dev/null +++ b/data/b3lyp_pm6/train/109483473-109698558.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:86671aff87cf937ca17ed2a5da5120d0391128887767e69d68b75f7a5cf3631a +size 6057578226 diff --git a/data/b3lyp_pm6/train/109698559-109914622.json b/data/b3lyp_pm6/train/109698559-109914622.json new file mode 100644 index 0000000000000000000000000000000000000000..f4b167e965ead6b4827819ad9680f43827ad3ca2 --- /dev/null +++ b/data/b3lyp_pm6/train/109698559-109914622.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b93ba906ab246d347ad8feb5bcd380475bb11eb26e11d380bdabfb7d5496c745 +size 5764187596 diff --git a/data/b3lyp_pm6/train/109914623-110118745.json b/data/b3lyp_pm6/train/109914623-110118745.json new file mode 100644 index 0000000000000000000000000000000000000000..e61653652beec036bd6ef8876996b4e533957e9d --- /dev/null +++ b/data/b3lyp_pm6/train/109914623-110118745.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27659a22e0ba66f7fcff98f0f4ffac7f829f333d865edfe375a6bd7d2b897c4e +size 5322783788 diff --git a/data/b3lyp_pm6/train/110118746-110326719.json b/data/b3lyp_pm6/train/110118746-110326719.json new file mode 100644 index 0000000000000000000000000000000000000000..1238a7e4e79e08d7ff879445981563ce55d78557 --- /dev/null +++ b/data/b3lyp_pm6/train/110118746-110326719.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b79ca691f5344515ca5315cdd391d0badfc5f4876162f066d5231b6b5f6106bd +size 5612300701 diff --git a/data/b3lyp_pm6/train/110326720-110528243.json b/data/b3lyp_pm6/train/110326720-110528243.json new file mode 100644 index 0000000000000000000000000000000000000000..a9d5c5a73119e9b328d82b212b3a9e83589911e6 --- /dev/null +++ b/data/b3lyp_pm6/train/110326720-110528243.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5435b63bdb442e051cc1e18cedf512aeffaf8302a22f7437f09c5cde10a37a26 +size 4839420408 diff --git a/data/b3lyp_pm6/train/110528244-110729401.json b/data/b3lyp_pm6/train/110528244-110729401.json new file mode 100644 index 0000000000000000000000000000000000000000..cb0d867e16781683d4c8a00f67041a746c68c413 --- /dev/null +++ b/data/b3lyp_pm6/train/110528244-110729401.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f9171c94a6e39d739d8b65e3b344608e500f829075cd5507a67e0767a3611a03 +size 5152037897 diff --git a/data/b3lyp_pm6/train/110729402-110932217.json b/data/b3lyp_pm6/train/110729402-110932217.json new file mode 100644 index 0000000000000000000000000000000000000000..044dbe963b5820a00d3457f386479bb5e1671e00 --- /dev/null +++ b/data/b3lyp_pm6/train/110729402-110932217.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5122f63c73d8673f1b97598a1ba59dd0af191a32835292d40ebdea284a25a1c1 +size 4688537892 diff --git a/data/b3lyp_pm6/train/110932218-111149618.json b/data/b3lyp_pm6/train/110932218-111149618.json new file mode 100644 index 0000000000000000000000000000000000000000..a154946af3a20a91a8dc4efd9ef3f4b6c30f9bdc --- /dev/null +++ b/data/b3lyp_pm6/train/110932218-111149618.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:307cead86a96bd2ad7a2b01880b68b97d1aaffb7adbad0c6ab7eb0b723dd0bbf +size 5406714125 diff --git a/data/b3lyp_pm6/train/111149619-111370236.json b/data/b3lyp_pm6/train/111149619-111370236.json new file mode 100644 index 0000000000000000000000000000000000000000..ae15cd22784b2312426712160747257dcb76f510 --- /dev/null +++ b/data/b3lyp_pm6/train/111149619-111370236.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b23fe53f794f85597462252a4edac249200ba2317a6637a82cb572d6fe8a11f +size 5883453491 diff --git a/data/b3lyp_pm6/train/111370237-111583698.json b/data/b3lyp_pm6/train/111370237-111583698.json new file mode 100644 index 0000000000000000000000000000000000000000..94fd29dc67bb6e991438d846bbd94b81f314d4b0 --- /dev/null +++ b/data/b3lyp_pm6/train/111370237-111583698.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28e49361f9ce300b1fe200e64ed8f31e9b466cac18d62ace119807332baba401 +size 5432335407 diff --git a/data/b3lyp_pm6/train/111583699-111804559.json b/data/b3lyp_pm6/train/111583699-111804559.json new file mode 100644 index 0000000000000000000000000000000000000000..6f2912382cfadb4b39442748529ca0e5b2ed7cd9 --- /dev/null +++ b/data/b3lyp_pm6/train/111583699-111804559.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c67e8647628aff18f5be47c5903b62ecec69f19720bdc14d94939ba6398b4f14 +size 5838144766 diff --git a/data/b3lyp_pm6/train/111804560-112024940.json b/data/b3lyp_pm6/train/111804560-112024940.json new file mode 100644 index 0000000000000000000000000000000000000000..93afd75a6af7bac982d434232c6f9136b0a8973e --- /dev/null +++ b/data/b3lyp_pm6/train/111804560-112024940.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c13b4851813d24ff75e5ea29483d824259850d42eea15ce24539c64ac161c729 +size 5805153635 diff --git a/data/b3lyp_pm6/train/112024942-112245949.json b/data/b3lyp_pm6/train/112024942-112245949.json new file mode 100644 index 0000000000000000000000000000000000000000..c4be2e42f45d7283850b4794d2784ef477e52be6 --- /dev/null +++ b/data/b3lyp_pm6/train/112024942-112245949.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:15b43e3c0f2e1c5342061a9c07bf2d2d52ab29cd855609e030cff00dbd40b0d0 +size 5993867431 diff --git a/data/b3lyp_pm6/train/112245950-112453070.json b/data/b3lyp_pm6/train/112245950-112453070.json new file mode 100644 index 0000000000000000000000000000000000000000..c38df8c53a46b61322add1983c134d1151ed161d --- /dev/null +++ b/data/b3lyp_pm6/train/112245950-112453070.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:776b5681da46b067c821c9281241dc0cdb32b02931d2217f6dbc5e9174889754 +size 5022890280 diff --git a/data/b3lyp_pm6/train/112453071-112655105.json b/data/b3lyp_pm6/train/112453071-112655105.json new file mode 100644 index 0000000000000000000000000000000000000000..1bcae21d8b59ea631417c5c8528ecc1e369ef30e --- /dev/null +++ b/data/b3lyp_pm6/train/112453071-112655105.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:394622c111df9542b8bf89f30e503293901d1c252a611556aa38305ea3bcdff8 +size 4068928541 diff --git a/data/b3lyp_pm6/train/112655106-112856951.json b/data/b3lyp_pm6/train/112655106-112856951.json new file mode 100644 index 0000000000000000000000000000000000000000..7b4abb9636355fab1d9a7cdf4d87dcfea228ab7d --- /dev/null +++ b/data/b3lyp_pm6/train/112655106-112856951.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:81bdb784e11799f46841bae59549078649b4a6915700b2afad983cf17c6938d1 +size 4738917193 diff --git a/data/b3lyp_pm6/train/112856952-113058407.json b/data/b3lyp_pm6/train/112856952-113058407.json new file mode 100644 index 0000000000000000000000000000000000000000..f94f15cdbf16fb895e0865c14014e33cf66da2c0 --- /dev/null +++ b/data/b3lyp_pm6/train/112856952-113058407.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:473d719cf5cb13a97d100319071e9ea7db13703dab4e830c03a164b6f898c932 +size 5168374612 diff --git a/data/b3lyp_pm6/train/113058408-113259601.json b/data/b3lyp_pm6/train/113058408-113259601.json new file mode 100644 index 0000000000000000000000000000000000000000..5c529ab93e57dd9984dd8be4d0d3c8bc67dc9087 --- /dev/null +++ b/data/b3lyp_pm6/train/113058408-113259601.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c3a8add04c13b5ed82b0f5a8701b03949269edeef884c49aceb8277a769cb280 +size 4965627678 diff --git a/data/b3lyp_pm6/train/113259602-113460820.json b/data/b3lyp_pm6/train/113259602-113460820.json new file mode 100644 index 0000000000000000000000000000000000000000..f9936c9bead18cd521876c6afdcfa449343a31b7 --- /dev/null +++ b/data/b3lyp_pm6/train/113259602-113460820.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3bb4f641450616e2a69f72b5674a5a7edff8e82c27a126a8da32056a7a4a6a02 +size 4027068156 diff --git a/data/b3lyp_pm6/train/113460821-113662218.json b/data/b3lyp_pm6/train/113460821-113662218.json new file mode 100644 index 0000000000000000000000000000000000000000..8da980bda58da62df3b512dd9a66cdbb3f471680 --- /dev/null +++ b/data/b3lyp_pm6/train/113460821-113662218.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e6fa72c16fcba009883cbcf65c520654bff51775a657defa494cac9db93b0506 +size 4055501760 diff --git a/data/b3lyp_pm6/train/113662219-113863266.json b/data/b3lyp_pm6/train/113662219-113863266.json new file mode 100644 index 0000000000000000000000000000000000000000..8ba352566dc82dc297566e49115ae5ee8f3cc2b1 --- /dev/null +++ b/data/b3lyp_pm6/train/113662219-113863266.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d0c0e42d9f0c83d5b61475addb346a9fb2a1ee0b555abcf8a13bdc69f6a3cfaa +size 4063050496 diff --git a/data/b3lyp_pm6/train/113863267-114064429.json b/data/b3lyp_pm6/train/113863267-114064429.json new file mode 100644 index 0000000000000000000000000000000000000000..87002f6c5a87d34fdf3320a7e5aafa25baf0bada --- /dev/null +++ b/data/b3lyp_pm6/train/113863267-114064429.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:51cb9ce2055d5c6337d35218280087f397bfb1f229a6a66f8ba966f835caa825 +size 4010688322 diff --git a/data/b3lyp_pm6/train/114064430-114265517.json b/data/b3lyp_pm6/train/114064430-114265517.json new file mode 100644 index 0000000000000000000000000000000000000000..696c7bdec29ade9db6a1016d5e90508c86c25191 --- /dev/null +++ b/data/b3lyp_pm6/train/114064430-114265517.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c836544dbb6b951d4e94f604d84f05f7d0cb3697e7fa1c5074887a7d7ff3f6b +size 4079125879 diff --git a/data/b3lyp_pm6/train/114265518-114466685.json b/data/b3lyp_pm6/train/114265518-114466685.json new file mode 100644 index 0000000000000000000000000000000000000000..f532462f49c5ec89ee4c2397024289079898515a --- /dev/null +++ b/data/b3lyp_pm6/train/114265518-114466685.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:457d23df65a7f5fc12e07e28401a08212ea41a2e0b04f334ea07bc341fa4a11f +size 4125579505 diff --git a/data/b3lyp_pm6/train/114466686-114667778.json b/data/b3lyp_pm6/train/114466686-114667778.json new file mode 100644 index 0000000000000000000000000000000000000000..ddb7c9983d2de436b437ac01b3af9e6174c8e647 --- /dev/null +++ b/data/b3lyp_pm6/train/114466686-114667778.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2e913f1f11099ac3896a1895aa69167a118ac419083e185fdd373095adb1725c +size 4100803407 diff --git a/data/b3lyp_pm6/train/114667779-114869069.json b/data/b3lyp_pm6/train/114667779-114869069.json new file mode 100644 index 0000000000000000000000000000000000000000..8eda195eb34e0514a7d20bb23b918d8b2b0852fa --- /dev/null +++ b/data/b3lyp_pm6/train/114667779-114869069.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3a86c716165dc14a8f31b3058d0bdbb8aae9482054de9533ee48ddbeb03f0a0a +size 4082768058 diff --git a/data/b3lyp_pm6/train/114869070-115070740.json b/data/b3lyp_pm6/train/114869070-115070740.json new file mode 100644 index 0000000000000000000000000000000000000000..de81bc30dc33729e4c7e460a237efece3e6ad8f8 --- /dev/null +++ b/data/b3lyp_pm6/train/114869070-115070740.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:65de77cc3b1297ef9edb4b790c9b90822c05b7c5e1932ea4fd437c2e6c55c1fd +size 3867731867 diff --git a/data/b3lyp_pm6/train/115070741-115271900.json b/data/b3lyp_pm6/train/115070741-115271900.json new file mode 100644 index 0000000000000000000000000000000000000000..05cdcc6c0c22d58a1051f6a09acf4fda27183a7c --- /dev/null +++ b/data/b3lyp_pm6/train/115070741-115271900.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d73fb5b6ae62c0bf60af858ddba2dd4924c7e295b4668068767f5a1d30ebc7b1 +size 3893822226 diff --git a/data/b3lyp_pm6/train/115271901-115473442.json b/data/b3lyp_pm6/train/115271901-115473442.json new file mode 100644 index 0000000000000000000000000000000000000000..dc3a8f4fdca96626239a244e2af641bcf068ca24 --- /dev/null +++ b/data/b3lyp_pm6/train/115271901-115473442.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3895555c16e72c75342148f8cf6f25921f6b597cad43d6ec4730d85e2d665fc3 +size 4113961133 diff --git a/data/b3lyp_pm6/train/115473443-115675045.json b/data/b3lyp_pm6/train/115473443-115675045.json new file mode 100644 index 0000000000000000000000000000000000000000..98dfd902c8216f0d6001ef74b8e39f3e5c613263 --- /dev/null +++ b/data/b3lyp_pm6/train/115473443-115675045.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:123ec715fa1921a9fe511499d26f1dc810a14e9ad37d8edc66666b9b81cceb60 +size 4002995882 diff --git a/data/b3lyp_pm6/train/115675046-115876155.json b/data/b3lyp_pm6/train/115675046-115876155.json new file mode 100644 index 0000000000000000000000000000000000000000..9c528f092d11bc986064c2abea5e40a6d85f53f9 --- /dev/null +++ b/data/b3lyp_pm6/train/115675046-115876155.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1888d9ac15026c65f25c8130dc6dae7167734a72b438ec9bc639fa81fca99ab0 +size 4032242309 diff --git a/data/b3lyp_pm6/train/115876156-116076959.json b/data/b3lyp_pm6/train/115876156-116076959.json new file mode 100644 index 0000000000000000000000000000000000000000..6c665ff5cdf78abbc1fee9bc3041335358aa7852 --- /dev/null +++ b/data/b3lyp_pm6/train/115876156-116076959.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca2b3d2c59f8cf553c3abcf9b66871eef0acfd6a174efa22cc988ddaa7fe1669 +size 4129895265 diff --git a/data/b3lyp_pm6/train/116076960-116277746.json b/data/b3lyp_pm6/train/116076960-116277746.json new file mode 100644 index 0000000000000000000000000000000000000000..755970507e52f2f9586ca18aa7f0fd5be9afffa7 --- /dev/null +++ b/data/b3lyp_pm6/train/116076960-116277746.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e72658ad42435bfd843bc1af423484b7ef88f9a679f470e822b201586bd9282 +size 4012120927 diff --git a/data/b3lyp_pm6/train/116277747-116478904.json b/data/b3lyp_pm6/train/116277747-116478904.json new file mode 100644 index 0000000000000000000000000000000000000000..b912c84892cb780dc3f537a2a56d4f0b5207e187 --- /dev/null +++ b/data/b3lyp_pm6/train/116277747-116478904.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f8d55fd6f1e60e2a3325b5a4634b43c8f84447b9feac3212051a1360a53d9d7a +size 4054215372 diff --git a/data/b3lyp_pm6/train/116478905-116680795.json b/data/b3lyp_pm6/train/116478905-116680795.json new file mode 100644 index 0000000000000000000000000000000000000000..cb602daf468e9c4d875e9aa76d05e96ece30d8d9 --- /dev/null +++ b/data/b3lyp_pm6/train/116478905-116680795.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b0b95c8f8ab1d92baa6b71fef14161524f7d17b782231e53c47e58569af843cf +size 3997986211 diff --git a/data/b3lyp_pm6/train/116680796-116881647.json b/data/b3lyp_pm6/train/116680796-116881647.json new file mode 100644 index 0000000000000000000000000000000000000000..6efe3dac4c8d2d69b2f7a9a29061cbddab3156e3 --- /dev/null +++ b/data/b3lyp_pm6/train/116680796-116881647.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f19a31722e125f232d0ac6e2684c5d5bb0f454959e8aea59d0838b84aba2972d +size 4033619011 diff --git a/data/b3lyp_pm6/train/116881648-117086425.json b/data/b3lyp_pm6/train/116881648-117086425.json new file mode 100644 index 0000000000000000000000000000000000000000..78301632086f43992e41af269b419a32e667225c --- /dev/null +++ b/data/b3lyp_pm6/train/116881648-117086425.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c74c7701b5662aa6dcdd0991a46d8e96747c6cce012035b956853f88db04f38d +size 4045873609 diff --git a/data/b3lyp_pm6/train/117086426-117288091.json b/data/b3lyp_pm6/train/117086426-117288091.json new file mode 100644 index 0000000000000000000000000000000000000000..30c6cbfc432ca96c52cc03da725713949a930fa2 --- /dev/null +++ b/data/b3lyp_pm6/train/117086426-117288091.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c06fd98ed1906a74db0e0de690ca9e35491e86ce6be59d7c5f38a3c81a9480e +size 3779094653 diff --git a/data/b3lyp_pm6/train/117288092-117489163.json b/data/b3lyp_pm6/train/117288092-117489163.json new file mode 100644 index 0000000000000000000000000000000000000000..36f167dde7e165a1b047924d0b36ce1e5cfed09a --- /dev/null +++ b/data/b3lyp_pm6/train/117288092-117489163.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe8cc8ee5f6dadf780f70bc74f1bf2f90a89e9246442801c1881ac396cf68da8 +size 3786338510 diff --git a/data/b3lyp_pm6/train/117489164-117702788.json b/data/b3lyp_pm6/train/117489164-117702788.json new file mode 100644 index 0000000000000000000000000000000000000000..922b827bb52c995c4b32961e5d12fc6c4d4a96a9 --- /dev/null +++ b/data/b3lyp_pm6/train/117489164-117702788.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:205b1638e7dd39be5fb98a370a5f96201e04a0fff1cea04e6b0693d9568e8e14 +size 5155097301 diff --git a/data/b3lyp_pm6/train/117702789-117926586.json b/data/b3lyp_pm6/train/117702789-117926586.json new file mode 100644 index 0000000000000000000000000000000000000000..04c5d68b592e25c6cb7c98a5af77c22b9fe222d1 --- /dev/null +++ b/data/b3lyp_pm6/train/117702789-117926586.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73d005b4a6420b2248697e52da87be28cdfbe65f8fea531dcacc5b1d2e350c0c +size 6371352904 diff --git a/data/b3lyp_pm6/train/117926588-118143531.json b/data/b3lyp_pm6/train/117926588-118143531.json new file mode 100644 index 0000000000000000000000000000000000000000..62769cfe7505b3c9a706fa90e49f74fd76588876 --- /dev/null +++ b/data/b3lyp_pm6/train/117926588-118143531.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff5ab9d1b441bcf0a46b34cf37c6f495280b8a08d43382a5fd5cd95b8d5dbf36 +size 6261425637 diff --git a/data/b3lyp_pm6/train/118143532-118360971.json b/data/b3lyp_pm6/train/118143532-118360971.json new file mode 100644 index 0000000000000000000000000000000000000000..37a89c8b3de356bdabc2e354eba9f899f54c3332 --- /dev/null +++ b/data/b3lyp_pm6/train/118143532-118360971.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2bf50eda15daad37e730c2fa8535a7dc15eb72e03ee22b852e052f4c77a1cb65 +size 6258893996 diff --git a/data/b3lyp_pm6/train/118360972-118581017.json b/data/b3lyp_pm6/train/118360972-118581017.json new file mode 100644 index 0000000000000000000000000000000000000000..e4763db212ca0968834094cb1d7cf5d833b7f1f6 --- /dev/null +++ b/data/b3lyp_pm6/train/118360972-118581017.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:92aca4a26c7e687aaa527befda1836d0041f8489cd36fe2bd47fd8115f50d8c8 +size 6279748420 diff --git a/data/b3lyp_pm6/train/118581018-118801813.json b/data/b3lyp_pm6/train/118581018-118801813.json new file mode 100644 index 0000000000000000000000000000000000000000..ab38e13949d0e3628a73755bebd1b95a1b17b408 --- /dev/null +++ b/data/b3lyp_pm6/train/118581018-118801813.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:976aee619dfbfc7a4d13d5464e273771fe1f27d56b7bb61843ec77649f8334b9 +size 5997460700 diff --git a/data/b3lyp_pm6/train/118801814-119014242.json b/data/b3lyp_pm6/train/118801814-119014242.json new file mode 100644 index 0000000000000000000000000000000000000000..70d445eeb85ab4b52c962649fa3da2a36c180922 --- /dev/null +++ b/data/b3lyp_pm6/train/118801814-119014242.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1fb0b618b5c7b66f1ccdf36c21e5ee6a7dc44ee0afdd982d8c16baa3ba729eeb +size 5026882910 diff --git a/data/b3lyp_pm6/train/119014243-119224644.json b/data/b3lyp_pm6/train/119014243-119224644.json new file mode 100644 index 0000000000000000000000000000000000000000..95dd8f63ed3704bbb79d09858c2b2b0b6d79687f --- /dev/null +++ b/data/b3lyp_pm6/train/119014243-119224644.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27f15dd98f0f242da4ddfd79d244a91239b3628244ca6e306ec2878887cfeba2 +size 4731008900 diff --git a/data/b3lyp_pm6/train/119224645-119431401.json b/data/b3lyp_pm6/train/119224645-119431401.json new file mode 100644 index 0000000000000000000000000000000000000000..aca9795913ebffbc23b80bb2b7e80eed28438363 --- /dev/null +++ b/data/b3lyp_pm6/train/119224645-119431401.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c634049a4326d64f27eda101e2f6172e238e859f5913e3e1b33f024c71549a94 +size 4830735297 diff --git a/data/b3lyp_pm6/train/119431402-119643195.json b/data/b3lyp_pm6/train/119431402-119643195.json new file mode 100644 index 0000000000000000000000000000000000000000..3878f4fd0377871ee2b5eb2909f56322e87dc552 --- /dev/null +++ b/data/b3lyp_pm6/train/119431402-119643195.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7ccd75bce43bdcc97a0e2367770c7de2abf4c5c45b4776828b2f0fb8d5f98b84 +size 5073140204 diff --git a/data/b3lyp_pm6/train/119643196-119851991.json b/data/b3lyp_pm6/train/119643196-119851991.json new file mode 100644 index 0000000000000000000000000000000000000000..f4e774c1db79bccb43e6d4a1ebfd36e83d335bb2 --- /dev/null +++ b/data/b3lyp_pm6/train/119643196-119851991.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0df1661c5414cef0f899b19b6666242295e1fa6a52af4a478c5c7c720c3461b5 +size 5069242123 diff --git a/data/b3lyp_pm6/train/119851992-120069553.json b/data/b3lyp_pm6/train/119851992-120069553.json new file mode 100644 index 0000000000000000000000000000000000000000..c8e1747bb57ce5ff862c24a550feb26423dd1c78 --- /dev/null +++ b/data/b3lyp_pm6/train/119851992-120069553.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0b6a02ab5898274c24cf30deec270d30c75d5fd78bd8b468f0512a241ec108d0 +size 5089975959 diff --git a/data/b3lyp_pm6/train/120069554-120278439.json b/data/b3lyp_pm6/train/120069554-120278439.json new file mode 100644 index 0000000000000000000000000000000000000000..7825f7774bba634bf5b316be3614f97721c8f326 --- /dev/null +++ b/data/b3lyp_pm6/train/120069554-120278439.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:316dcabf3b7b397255f2f305249a311310c232bbe9fde41fb3f07b5b1d53c0ae +size 5028003785 diff --git a/data/b3lyp_pm6/train/120278440-120490161.json b/data/b3lyp_pm6/train/120278440-120490161.json new file mode 100644 index 0000000000000000000000000000000000000000..4ee90a03f869db4513d8a9a40bf391c8d9a64882 --- /dev/null +++ b/data/b3lyp_pm6/train/120278440-120490161.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:91c92a6abd3d24c776727e6f73adc2c8dfe980346df2a43a9aa7f4383dc2faa1 +size 4987760158 diff --git a/data/b3lyp_pm6/train/120490162-120701699.json b/data/b3lyp_pm6/train/120490162-120701699.json new file mode 100644 index 0000000000000000000000000000000000000000..a06efbe1fa80b773b5313c7e51237f6179d97e1c --- /dev/null +++ b/data/b3lyp_pm6/train/120490162-120701699.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:912a05f5492bb3e9ebe97cbdd4b4cfbee4fa52d69892e45050da4684b5a37290 +size 5056603443 diff --git a/data/b3lyp_pm6/train/120701700-120914889.json b/data/b3lyp_pm6/train/120701700-120914889.json new file mode 100644 index 0000000000000000000000000000000000000000..2719e574ff16f21a5786bdf51caefd5061174a4a --- /dev/null +++ b/data/b3lyp_pm6/train/120701700-120914889.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d66b9a4d81699e8949b719bb4203f57beba2d4574215dda135ee4e4509cedce7 +size 5064140810 diff --git a/data/b3lyp_pm6/train/120914890-121123660.json b/data/b3lyp_pm6/train/120914890-121123660.json new file mode 100644 index 0000000000000000000000000000000000000000..9cec3920fc5f8334d69981353b860d5ccae3a9a2 --- /dev/null +++ b/data/b3lyp_pm6/train/120914890-121123660.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3e432e18f59aa6e610b9ce57b64907dd7aa43542ae3af84c9993d78bd916b08d +size 5290901832 diff --git a/data/b3lyp_pm6/train/121123661-121337266.json b/data/b3lyp_pm6/train/121123661-121337266.json new file mode 100644 index 0000000000000000000000000000000000000000..918c56f2b46ec9e4b67e54622cbedaa1ac031db5 --- /dev/null +++ b/data/b3lyp_pm6/train/121123661-121337266.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:821890cfacee948c8c9cd80d305e62c35f867a08de4810bedbef5a8b4b524381 +size 5421599835 diff --git a/data/b3lyp_pm6/train/121337267-121494125.json b/data/b3lyp_pm6/train/121337267-121494125.json new file mode 100644 index 0000000000000000000000000000000000000000..6651a5076a8be47e9ae7cc02fe1303a884f865c5 --- /dev/null +++ b/data/b3lyp_pm6/train/121337267-121494125.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a186b64feb24c14a47df829b098e03f5eeacf739142624dadc5f596313bda088 +size 4485009216