cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14469/hpc/4542
title: methane, test for Gibbs energy

description: Gaussian Calculation
DOI: 10.14469/hpc/4545
title: Methane, test for Gibbs energy, pqchem

description: Gaussian Calculation
DOI: 10.14469/hpc/4602
title: The White City TS, isomer 2, acid as PT agent with passive amine -649.894320786

description: Gaussian Calculation
DOI: 10.14469/hpc/4634
title: OC: Reactant, converted to carbene + HCl, the latter on prolinol -1544.837783 =&gt; -1544.839661

description: Gaussian Calculation
DOI: 10.14469/hpc/4646
title: OC: TS1 proton removal from benzyl chloride by di-isopropylamine -1837.150502 = 15.2 IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/4668
title: OC: TS3, C-C bond formation with di-isopropyl amine present Cl-S,S, =C-Cl -1876.456472

description: Gaussian Calculation
DOI: 10.14469/hpc/4685
title: OC: 4a def2-tzvpp, NO2 conformer -910.860816 n-heptyl VCD

description: Gaussian Calculation
DOI: 10.14469/hpc/4697
title: OC: Reactant, C-C bond formation with di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2861.855629

description: Gaussian Calculation
DOI: 10.14469/hpc/4720
title: Fluoridation, reactant using O Def2-TZVPPD -1566.962164, no symmetry =&gt; -1566.964823

description: Gaussian Calculation
DOI: 10.14469/hpc/4928
title: TBUCBD01 CBD itself, D2h 2d Def2-TZVPP triplet rohf -154.659060

description: Gaussian Calculation
DOI: 10.14469/hpc/5060
title: Methane, test of metadata

description: Gaussian Calculation
DOI: 10.14469/hpc/5063
title: Methane, test of metadata

description: Gaussian Calculation
DOI: 10.14469/hpc/5603
title: C2 synthesis, reactant

description: Gaussian Calculation
DOI: 10.14469/hpc/5608
title: C2 synthesis, dissociated C2 freq G=-1029.938179 85.0 kcal/mol

description: Gaussian Calculation
DOI: 10.14469/hpc/5686
title: C2 wB97XD/Def2-TZVPP G=-75.879761

description: Gaussian Calculation
DOI: 10.14469/hpc/5699
title: OC(He+)2 CCSD(T)/Def2-TZVPP G=-118.007369 (-117.891925) +72.4

description: Gaussian Calculation
DOI: 10.14469/hpc/5734
title: C2 synthesis, reactant TS for Ph migration , 1,3,5-amino, TS -771.384381

description: Gaussian Calculation
DOI: 10.14469/hpc/6926
title: CBD Di-cation Singlet 1A1g CCSD/Def2-TZVPPP Kekule 1419 cm-1

description: Gaussian Calculation
DOI: 10.14469/hpc/6928
title: Nitroxide radical anion with HOMO/SUMO switched? + water solvation, Cs symmetry ROHF CO2(-) group rotated

description: Gaussian Calculation
DOI: 10.14469/hpc/6929
title: Nitroxide radical anion with HOMO/SUMO switched? + water solvation, Cs symmetry ROHF

description: Gaussian Calculation
DOI: 10.14469/hpc/6931
title: Nitroxide radical anion with HOMO/SUMO are NOT switched + water solvation, Cs symmetry

description: Gaussian Calculation
DOI: 10.14469/hpc/6932
title: Nitroxide radical anion with HOMO/SUMO switched? gas phase Cs ROHF

description: Gaussian Calculation
DOI: 10.14469/hpc/7019
title: Michael 1,4 addition G = -515.580499, TS2 =&gt; Enol product G = -515.605357

description: Gaussian Calculation
DOI: 10.14469/hpc/7104
title: I24 pbepbe/3-21G + water, constrained to 69.2

description: Gaussian Calculation
DOI: 10.14469/hpc/7105
title: I24 pbepbe/3-21G + water, constrained to 66.4

description: Gaussian Calculation
DOI: 10.14469/hpc/7274
title: Willgerodt TS1 G = -994.444940

description: Gaussian Calculation
DOI: 10.14469/hpc/7304
title: Willgerodt-Kindler reactant Full G = -1281.528734

description: Gaussian Calculation
DOI: 10.14469/hpc/7330
title: Willgerodt-Kindler Int8 =&gt; Int4 G = -1338.16571

description: Gaussian Calculation
DOI: 10.14469/hpc/7427
title: [10]-annulene, two electrocyclisations or one cycloaddition? Endo WFN

description: Gaussian Calculation
DOI: 10.14469/hpc/7473
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry saddle=3

description: Gaussian Calculation
DOI: 10.14469/hpc/7476
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dication saddle=2 WFN

description: Gaussian Calculation
DOI: 10.14469/hpc/7477
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry saddle=2 WFN

description: Gaussian Calculation
DOI: 10.14469/hpc/7479
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry saddle=2 G =-774.059141 WFN

description: Gaussian Calculation
DOI: 10.14469/hpc/7484
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dianion saddle=3 G = WFN

description: Gaussian Calculation
DOI: 10.14469/hpc/7486
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry saddle=2 G =-774.059141 NICS

description: Gaussian Calculation
DOI: 10.14469/hpc/7491
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dianion saddle=3 NICS

description: Gaussian Calculation
DOI: 10.14469/hpc/7493
title: 20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry dication saddle=3 G = -773.386424 NICS

description: Gaussian Calculation
DOI: 10.14469/hpc/7498
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry dianion saddle=3 G = -773.958736

description: Gaussian Calculation
DOI: 10.14469/hpc/7589
title: CC, CCSD(T)/Def2-SVPD/SCRF=DCM, G = -75.679918

description: Gaussian Calculation
DOI: 10.14469/hpc/7661
title: F(-) + CCIPh, 1,2-TS, wB97XD/Def2-SVPD, SCRF=dichloromethane, G = -704.895595 DG = 24.3

description: Gaussian Calculation
DOI: 10.14469/hpc/7684
title: CC-IPh + PhO radical, Reactant Def2-SVPD, Cs G -911.47989 =&gt; gas phase G = -911.457420

description: Gaussian Calculation
DOI: 10.14469/hpc/7732
title: PhICC + CCCCCCIPh 1,2 -TS with phenyl groups rotated E = -1362.2934, G = -1362.138842 (1 -ve FC) Cs symmetry DG = 14.1

description: Gaussian Calculation
DOI: 10.14469/hpc/7784
title: MPV 1, b3lyp+GD3BJ/3-21G, SCRF=THF, TS, G = -1548.478051 IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/8314
title: Cope amination IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/8315
title: Cope amination Ph

description: Gaussian Calculation
DOI: 10.14469/hpc/8398
title: Final closure TS

description: Gaussian Calculation
DOI: 10.14469/hpc/10501
title: MEPHPY01 B3LYP+GD3BJ. Def2-TZVPP, TS for PT saddle=3 G = -1986.690265

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10595
title: TMS wB97XD/aug-cc-pvdz Acetonitrile

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10666
title: RuC

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10837
title: Oxetane to lactone conversion, with extra HCl .2H2O as proton transfer agent, TS, IRC

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/3299
title: ClMe3 CASSCF(10,10) WFN Def2-TZVPP

description: Gaussian Calculation
DOI: 10.14469/hpc/3845
title: Molecule of the year: triazolium cation as Lewis acceptor

description: Gaussian Calculation
DOI: 10.14469/hpc/4544
title: Methane, test for Gibbs energy, pqchem

description: Gaussian Calculation
DOI: 10.14469/hpc/4621
title: OC: 4b NMR FREQ

description: Gaussian Calculation
DOI: 10.14469/hpc/4663
title: OC: TS4, cyclopropyl C-C bond formation in the presence of di-isopropyl amine -1837.175350

description: Gaussian Calculation
DOI: 10.14469/hpc/4703
title: OC: Reactant, part 3 -1140.316904

description: Gaussian Calculation
DOI: 10.14469/hpc/4980
title: https://search.datacite.org/works?query=media.media_type:chemical/x-mnpub*

description: DataCite Search query for https://search.datacite.org/works?query=media.media_type:chemical/x-mnpub*
DOI: 10.14469/hpc/5339
title: 6-rule di-isopropylacetic acid + methanol reactant -785.786271

description: Gaussian Calculation
DOI: 10.14469/hpc/5341
title: 6-rule acetic acid + methanol TS1 -550.034801

description: Gaussian Calculation
DOI: 10.14469/hpc/5389
title: TMS B97XD/aug-cc-pvdz chloroform

description: Gaussian Calculation
DOI: 10.14469/hpc/5602
title: EHS TS

description: Gaussian Calculation
DOI: 10.14469/hpc/5912
title: Imidazolium NMR(spinspin,mixed)

description: Gaussian Calculation
DOI: 10.14469/hpc/6939
title: nitroxide radical anion with HOMO/SUMO switched + dcm solvation, Cs symmetry UMO62X CO2(-) group rotated

description: Gaussian Calculation
DOI: 10.14469/hpc/6940
title: nitroxide radical anion with HOMO/SUMO switched + toluene solvation, Cs symmetry UMO62X CO2(-) group rotated

description: Gaussian Calculation
DOI: 10.14469/hpc/6942
title: nitroxide radical anion with HOMO/SUMO switched? solvent water Def2-TZVPPD UMO62X

description: Gaussian Calculation
DOI: 10.14469/hpc/7066
title: Product 1st =reactant=resting for regeneration, CCSD(T)/Def2-SVP E=-1079.118791

description: Gaussian Calculation
DOI: 10.14469/hpc/7102
title: I24 pbepbe/Def2-TZVPPD+PP + water, constrained to 74.1

description: Gaussian Calculation
DOI: 10.14469/hpc/7167
title: C2 CCSD(T)/Def2-TZVPP G = -75.798722

description: Gaussian Calculation
DOI: 10.14469/hpc/7171
title: vinyl iodide CCSD(T)/Def2-svp/SCRF=DCM G = -374.462443 =-450.133489

description: Gaussian Calculation
DOI: 10.14469/hpc/7270
title: Willgerodt reactant (zwitterion) G = -994.487744

description: Gaussian Calculation
DOI: 10.14469/hpc/7280
title: Willgerodt Int1 G = -994.478929 GD3BJ G = -994.543492

description: Gaussian Calculation
DOI: 10.14469/hpc/7291
title: CH3-CC-I CCSD(T)/Def2-TZVPPD/SCRF=DCM Product iodoacetylene E = -412.98136 G = -412.963264 DG = -79.1

description: Gaussian Calculation
DOI: 10.14469/hpc/7347
title: Willgerodt-Kindler TS5 Full + NH3 G = -1338.140286

description: Gaussian Calculation
DOI: 10.14469/hpc/7374
title: Willgerodt-Kindler TS9: G = IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/7434
title: 14 annulene, two electrocyclic reactions or one cycloaddition reaction? Endo G = -541.815781 IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/7461
title: [18] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+2s, endo saddle=2 wfn

description: Gaussian Calculation
DOI: 10.14469/hpc/7471
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dianion

description: Gaussian Calculation
DOI: 10.14469/hpc/7481
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry dication saddle=3 G = -773.386424 WFN

description: Gaussian Calculation
DOI: 10.14469/hpc/7487
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry saddle=2 G =-774.059141 WFN

description: Gaussian Calculation
DOI: 10.14469/hpc/7488
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans C2 symmetry dianion saddle=1 G = -773.955203

description: Gaussian Calculation
DOI: 10.14469/hpc/7492
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dianion saddle=3 G = -773.955853

description: Gaussian Calculation
DOI: 10.14469/hpc/7496
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dication saddle=2 G=-773.392100

description: Gaussian Calculation
DOI: 10.14469/hpc/7497
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dication saddle=2 NICS

description: Gaussian Calculation
DOI: 10.14469/hpc/7526
title: 4s+4s trans D2 symmetry dianion saddle=3

description: Gaussian Calculation
DOI: 10.14469/hpc/7531
title: CFe(CO)3 C3v

description: Gaussian Calculation
DOI: 10.14469/hpc/7590
title: MeI, CCSD(T)/Def2-SVP/SCRF=DCM, G = -336.525234

description: Gaussian Calculation
DOI: 10.14469/hpc/7594
title: C-IPh + PhO radical, Cs TS G = -719.962122

description: Gaussian Calculation
DOI: 10.14469/hpc/7608
title: CC-IPh + PhO radical, Reactant, IPh rotated, Cs Def2-TZVPPD G = -912.138973

description: Gaussian Calculation
DOI: 10.14469/hpc/7642
title: PhICC + 1,4-dihydrobenzene, reactant G = -838.119570

description: Gaussian Calculation
DOI: 10.14469/hpc/7656
title: PhICC + 1,4-dihydrobenzene, 1,2 TS G = -838.085879 DG = 21.1

description: Gaussian Calculation
DOI: 10.14469/hpc/7682
title: NH3 + CCIPh, Reactant, Def2-SVPD/SCRF=DCM G = -661.515175

description: Gaussian Calculation
DOI: 10.14469/hpc/7726
title: rz after MM. New conformation of (ala)6 zwitterionic form G = -1559.934931

description: Gaussian Calculation
DOI: 10.14469/hpc/7750
title: Galvinoxyl + IPh + CC, wB97XD/Def2-SVPD SCRFG=DCM, G = -1807.542701 2 -ve FC

description: Gaussian Calculation
DOI: 10.14469/hpc/7754
title: 9,10-dihydroanthracene alone, Def2-SCPD, SCRF=DCM. G = -540.015086

description: Gaussian Calculation
DOI: 10.14469/hpc/7767
title: 1,3,5-trifluoromethylphenylICC + Phenoxy, 1,2-TS

description: Gaussian Calculation
DOI: 10.14469/hpc/7826
title: Stevens, 1,2 with retention "forbidden", stable

description: Gaussian Calculation
DOI: 10.14469/hpc/7836
title: Ph-Stevens, 1,2 Product

description: Gaussian Calculation
DOI: 10.14469/hpc/7905
title: C2 Def2-TZVPPD G = -75.800442

description: Gaussian Calculation
DOI: 10.14469/hpc/7977
title: DCM + CC, triplet, CCSD/Def2-SVPD TS

description: Gaussian Calculation
DOI: 10.14469/hpc/7978
title: C2, Triplet, UCCSD/Def2-SVPD

description: Gaussian Calculation
DOI: 10.14469/hpc/8028
title: DCM + CC, triplet Def2-TZVPPD 2

description: Gaussian Calculation
DOI: 10.14469/hpc/8194
title: GAJXOH

description: Gaussian Calculation
DOI: 10.14469/hpc/8687
title: YUGJUG charge = 0.1

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8718
title: (i-Pr)4C QEMJOH

description: Gaussian 16 calculation
DOI: 10.14469/hpc/10442
title: Kemp, wB97XD/Def2-TZVPPD/water, GS G = -587.762834

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10597
title: 3: PhNHO-C TI CN app to N lp NHPh conformer G =-608.600542 NBO

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10637
title: C3O6, D3h, Def2=-TZVPP, water G = -565.734591

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10638
title: C2O4, dioxetane diketone TS G = -377.127212 DG = 12.4

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10665
title: RhB

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/4605
title: The White City TS1 with extra amine IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/4680
title: OC: 4a def2-tzvpp, aldehyde, conformer -910.860299 n-heptyl VCD

description: Gaussian Calculation
DOI: 10.14469/hpc/5640
title: Me3N-CC zwitterion G=--250.005670 at 100A -250.014618

description: Gaussian Calculation
DOI: 10.14469/hpc/5641
title: Me3N-CC-CC zwitterion G=-326.244216

description: Gaussian Calculation
DOI: 10.14469/hpc/5643
title: Me3Si-CC(+) G=-484.886741 100A =-9.7

description: Gaussian Calculation
DOI: 10.14469/hpc/5944
title: XEVJIR, CH...O short interaction B3LYP+GD3BJ packed WFN

description: Gaussian Calculation
DOI: 10.14469/hpc/7018
title: Michael 1,4 addition, Reactant G = -515.573609

description: Gaussian Calculation
DOI: 10.14469/hpc/7281
title: Willgerodt Int2 G = -994.459625 GD3BJ G = -994.525328

description: Gaussian Calculation
DOI: 10.14469/hpc/7316
title: Willgerodt-Kindler Int4 Full + NH3 G = -1338.163051 DG = 23.0

description: Gaussian Calculation
DOI: 10.14469/hpc/7472
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dication saddle=2

description: Gaussian Calculation
DOI: 10.14469/hpc/7478
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry dication saddle=3 G = -773.386424

description: Gaussian Calculation
DOI: 10.14469/hpc/7485
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dianion saddle=2 G = -773.970328 wfn

description: Gaussian Calculation
DOI: 10.14469/hpc/7524
title: 4s+4s cis Cs symmetry dianion saddle=3

description: Gaussian Calculation
DOI: 10.14469/hpc/7529
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dianion saddle=2 water G=-774.202990 NICS

description: Gaussian Calculation
DOI: 10.14469/hpc/7553
title: (CO)3CoCCCo(CO)3 2+ G = -3520.836281

description: Gaussian Calculation
DOI: 10.14469/hpc/7563
title: CpCoCCCoCP dimer C2v G = -3228.336036

description: Gaussian Calculation
DOI: 10.14469/hpc/7573
title: Cl6Al2.ClCN reactant G = -4031.848978

description: Gaussian Calculation
DOI: 10.14469/hpc/7582
title: CC-IPh + MeO* IRC Cs TS

description: Gaussian Calculation
DOI: 10.14469/hpc/7601
title: C-IMe + PhO radical, Cs Reactant Def2-TZVPPD E = -720.5526 G = -720.460307

description: Gaussian Calculation
DOI: 10.14469/hpc/7612
title: MeI-CC + CC-IMe, C2h reactant, Def2-SVPD Cs symmetry G = -827.090961

description: Gaussian Calculation
DOI: 10.14469/hpc/7636
title: PhICC + 1,4-dihydrobenzene, Def2-SVPD guess(mix) G = -838.070045 &lt;S**2&gt;= 0.3450

description: Gaussian Calculation
DOI: 10.14469/hpc/7638
title: MeICC + 1,4-dihydrobenzene, Def2-SVPD IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/7653
title: Me3PCC wB97XD/Def2-SVPD SCRF=DCM G = -536.817504

description: Gaussian Calculation
DOI: 10.14469/hpc/7658
title: F(-) + CCIPh, wB97XD/Def2-SVPD, SCRF=dichloromethane, IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/7663
title: CC-IPh + 2,6-di-t-butylphenoxy, 1,1-TS, Def2-SVPD E = -1225.8189, G = -1225.454636 rotamer

description: Gaussian Calculation
DOI: 10.14469/hpc/7753
title: Iodobenzene alone, Def2-SVPD, SCRF=DCM G = -529.126319

description: Gaussian Calculation
DOI: 10.14469/hpc/7765
title: 1,3,5-trifluoromethylphenyl-I, G = -1539.272696

description: Gaussian Calculation
DOI: 10.14469/hpc/7772
title: PhICC + CCCCCCCCIPh 1,2 -TS Def2-SVPD/CPCM=DCM, G = -1438.194739, DG = 24.1

description: Gaussian Calculation
DOI: 10.14469/hpc/7785
title: MPV 1, b3lyp+GD3BJ/3-21G, SCRF=THF, TS, epimer, G = -1548.473944 IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/7796
title: PA: HCCIPh (+), DH -605.444269

description: Gaussian Calculation
DOI: 10.14469/hpc/7828
title: Ph-Stevens, 1,2 with inversion "allowed" UHF IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/7829
title: Ph-Stevens, Reactant, 1,2 with retention "forbidden", RHF, Def2-SVP, water, G = -522.799674

description: Gaussian Calculation
DOI: 10.14469/hpc/7879
title: Dinesh, single Mobius, F migrating, 2+

description: Gaussian Calculation
DOI: 10.14469/hpc/7908
title: DCM C2v, Def2-SVPD, G =

description: Gaussian Calculation
DOI: 10.14469/hpc/7976
title: MPV 1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, reactant perfluoro-t-butyl, G = -2605.305170

description: Gaussian Calculation
DOI: 10.14469/hpc/7980
title: Molnupiravir, oxime form G = -1197.919711 DG = -0.85

description: Gaussian Calculation
DOI: 10.14469/hpc/8209
title: TISQOE W-N (-1)

description: Gaussian Calculation
DOI: 10.14469/hpc/8221
title: Ni(+)C trigonal, quad pinned back

description: Gaussian Calculation
DOI: 10.14469/hpc/8378
title: NAWNUV NBO

description: Gaussian Calculation
DOI: 10.14469/hpc/8445
title: PhICC + cyclopropylidene, G = -720.233073

description: Gaussian Calculation
DOI: 10.14469/hpc/8468
title: PhICC + cyclopropylidene IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/8495
title: cyclopropylidene dimerisation, exo IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/8706
title: Di-t-Butyl-cyclopropylidene dimerisation, exo, C2h

description: Gaussian Calculation
DOI: 10.14469/hpc/10410
title: MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, in gas phase, double zwitterionic intermediate stacked ++/--, G =

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10435
title: MEPHPY01 B3LYP+ no dispersion, Def2-SVPP, TS for PT saddle=3

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10639
title: C3O6, D3h, Def2=-TZVPP, water ts G = -565.696377 DG = 24.0

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10664
title: H3VO

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10832
title: TetramethylOxetane to lactone conversion scan to couple ketone and alkene via CC, wB97XD/Def2-TZVPP, now C-O, G = -578.072539 closure TS

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11125
title: Two octafluorocubanes dimer, C2h symmetry, E = -2204.37243902, DE = 8.9, G = -2204.290631

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11138
title: One octafluorocubane, MP2, Def2-TZVPP 2E = -2,203.607698, 2H = -2,203.441504, 2G = -2,203.539794

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11144
title: VAJHAP, candidate for largest angle at 4-coordinate carbon, 164 (54.5 deviant from tetrahedral), C2 =&gt; yne to open angle

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11156
title: perchlorododecahedrane, Def2-TZVPPD, Ih symmetry, in CDCl3 at optimized geometry

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11170
title: octafluorocubane Def2-TZVPPD neutral at radical anion optimized geometry

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11265
title: proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, water attack on carbonyl imine, =&gt; liberation of hydroxylamine, 3H2O, G = -1171.683152

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11271
title: proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) =&gt; 2H2O solvating oxygen, G = -1209.712007, 2 -ve DG = 24.5

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/5340
title: 6-rule acetic acid + methanol TS2 -550.038857

description: Gaussian Calculation
DOI: 10.14469/hpc/6934
title: Nitroxide radical anion with HOMO/SUMO are switched! gas phase, Cs, UMO62X, CO2(-) group rotated

description: Gaussian Calculation
DOI: 10.14469/hpc/7065
title: cyclo[18]carbon, PM6

description: Gaussian Calculation
DOI: 10.14469/hpc/7442
title: [12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a wfn

description: Gaussian Calculation
DOI: 10.14469/hpc/7453
title: [18] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+2s, saddle=2 wfn

description: Gaussian Calculation
DOI: 10.14469/hpc/7470
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry saddle=2

description: Gaussian Calculation
DOI: 10.14469/hpc/7554
title: CCo(CO)3 (+) 2*G = -3,520.818216 = +11.3

description: Gaussian Calculation
DOI: 10.14469/hpc/7560
title: CpFeNNFeCp dimer C2v G = -3023.602924 (-3,023.495514)

description: Gaussian Calculation
DOI: 10.14469/hpc/7574
title: Cl6Al2.ClCN TS G = -4031.767296 (DG = 51.2)

description: Gaussian Calculation
DOI: 10.14469/hpc/7597
title: C-IMe + PhO radical, nosym, Reactant Def2-TZVPPD G = -720.462035

description: Gaussian Calculation
DOI: 10.14469/hpc/7626
title: MeI + CCIMe, wB97Xd/Def2-SVP C2h TS G = -751.122380

description: Gaussian Calculation
DOI: 10.14469/hpc/7630
title: CH3-I-CC, CCSD(T)/Def2-SVPD/SCRF=DCM

description: Gaussian Calculation
DOI: 10.15468/dl.9j7r2y
title: Occurrence Download

description: A dataset containing 130632 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Month is one of (March, April, May, June, July, August, September, October, November, December)",
 "OccurrenceStatus is Present",
 "TaxonKey is Buteo jamaicensis (Gmelin, 1788)",
 "Year 2010-2010"
 ]
}

 The dataset includes 130632 records from 32 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0063101-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zvdram
title: Occurrence Download

description: A dataset containing 170 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Mimusops caffra E.Mey. ex A.DC.",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 170 records from 27 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0063108-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.