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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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BClH4OSi2
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DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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C2H5BN2
BC2H5N2
A5B2C2D
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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CH5AlLiPSi
AlCH5LiPSi
A5BCDEF
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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CH6P2Si
CH6P2Si
A6B2CD
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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CH3BBeLiN
BBeCH3LiN
A3BCDEF
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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H2AlN2P
AlH2N2P
A2B2CD
[ "Al", "H", "N", "P" ]
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
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null
null
23.827056
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H4BBe2N
BBe2H4N
A4B2CD
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
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null
21.173719
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H3B2NaS
B2H3NaS
A3B2CD
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
15.446931
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H2AlMgOP
AlH2MgOP
A2BCDE
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
10.648765
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HLiMgSSi
HLiMgSSi
ABCDE
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5
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
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null
null
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H4NP3
H4NP3
A4B3C
[ "H", "N", "P" ]
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3
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PO_0d1f2f4c12bd5176137471d9c
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
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CH5AlMgO
AlCH5MgO
A5BCDE
[ "Al", "C", "H", "Mg", "O" ]
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PO_55d50a1366ede18ee0e98d535
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
20.37678
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H3BClPSi
BClH3PSi
A3BCDE
[ "B", "Cl", "H", "P", "Si" ]
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PO_0f525fbfadd22366f65a7083c
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
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null
null
26.145527
null
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CH3LiOSi
CH3LiOSi
A3BCDE
[ "C", "H", "Li", "O", "Si" ]
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
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null
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H5B2NO2
B2H5NO2
A5B2C2D
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
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null
null
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CH6AlBNP
AlBCH6NP
A6BCDEF
[ "Al", "B", "C", "H", "N", "P" ]
[ 0.09090909090909091, 0.09090909090909091, 0.09090909090909091, 0.5454545454545454, 0.09090909090909091, 0.09090909090909091 ]
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11
6
0
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null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
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false
,Al,B,C,H,N,P,
PO_244fcc7b65b3d31ba904a6cb7
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
19.494622
null
null
null
CO_86bee30c313fe9f1c70755043
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H4BeNaPSi
BeH4NaPSi
A4BCDE
[ "Be", "H", "Na", "P", "Si" ]
[ 0.125, 0.5, 0.125, 0.125, 0.125 ]
[ 11, 14, 4, 15, 1, 1, 1, 1 ]
8
5
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__0010d7210cc76a13e80812b8addb1960a3d00225" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,Be,H,Na,P,Si,
PO_f7524ed9d5f705b6f61478493
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
23.848898
null
null
null
CO_bdeaaa7c881398dff95530ace
bdeaaa7c881398dff95530acee3d4f7b58cd783c1bd4dac000417c2a86cf577df036ca9c7ef43e4c22b73601b0fe390a9ca9680e9b4b85782da276a2fe7be66d
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[ false, false, false ]
CH4AlMgN
AlCH4MgN
A4BCDE
[ "Al", "C", "H", "Mg", "N" ]
[ 0.125, 0.125, 0.5, 0.125, 0.125 ]
[ 7, 13, 6, 12, 1, 1, 1, 1 ]
8
5
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__0010e46a1b67b97bc18686b1f747aadaab233ac1" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,Al,C,H,Mg,N,
PO_6b773818b03fdaebbc0ec8553
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
22.106396
null
null
null
CO_58db9f5ad888e53dd5400c358
58db9f5ad888e53dd5400c358a927c672be2c4e3c8266a3d05b0b9f886b53d8e89844f6a1d93f8123aa9a9f47003d230d5cf33afcc32f7c9e0bac3db40f98d05
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[ false, false, false ]
H4NPSi
H4NPSi
A4BCD
[ "H", "N", "P", "Si" ]
[ 0.5714285714285714, 0.14285714285714285, 0.14285714285714285, 0.14285714285714285 ]
[ 7, 14, 15, 1, 1, 1, 1 ]
7
4
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__0015f2ab2efd1ef259e239fe84830fac50fd1503" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,H,N,P,Si,
PO_1eb1bfb48ce697996259d099d
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
24.889755
null
null
null
CO_00ca1a4c7a0c458164897298f
00ca1a4c7a0c458164897298fbff812401dca654640348ecc0d7b939f1eed3d54ea565daec247588f53d461989faf57f92af2d6fb2fd0fecdad9e4d59abc396d
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[ false, false, false ]
C2H3MgN
C2H3MgN
A3B2CD
[ "C", "H", "Mg", "N" ]
[ 0.2857142857142857, 0.42857142857142855, 0.14285714285714285, 0.14285714285714285 ]
[ 12, 6, 7, 6, 1, 1, 1 ]
7
4
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__001666bdf6b09250feab929dff003f9d1ce46bce" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,C,H,Mg,N,
PO_0222a593764b59bf7c4e5f2ba
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
20.211837
null
null
null
CO_6a471fbe4ea172b5ce229748f
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[ [ 1.4856950865070881, 1.0627960435856894, 0.05974259891760756 ], [ 1.0271327222828988, -0.5900541696253296, -0.00020874453425111843 ], [ -1.0834381352976425, -0.47210858642538955, -0.0019022227352696285 ], [ -1.4157617092874284, 0.9780153085312674, -0.0075...
[ false, false, false ]
H2NOPS
H2NOPS
A2BCDE
[ "H", "N", "O", "P", "S" ]
[ 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666 ]
[ 7, 16, 15, 8, 1, 1 ]
6
5
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__0019034305177198aa70ba95d6991ed6046f1f13" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,H,N,O,P,S,
PO_65a4bf567c0f195e7bf340d9c
65a4bf567c0f195e7bf340d9c469d4af8ad7937c8c3195bb5a2331b41c17fd7979b8be55e096e07254188f825e05345759e09109f80f0fe401c424fdebdb537e
2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
26.340398
null
null
null
CO_18109a61c54c555ab7eab3142
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[ false, false, false ]
CH2FN3
CFH2N3
A3B2CD
[ "C", "F", "H", "N" ]
[ 0.14285714285714285, 0.14285714285714285, 0.2857142857142857, 0.42857142857142855 ]
[ 9, 6, 7, 7, 7, 1, 1 ]
7
4
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__001b2624fb6ad608c96855acf1ac267b6627ab3b" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,C,F,H,N,
PO_332fc9aa96faeea7a4cb33c8e
332fc9aa96faeea7a4cb33c8e65dcd003664f8c305d21ad2fc4a834313db49bbe095360dc18f41e8755157f3ae85a959fad0541691623104d7eba01690e2d9ca
2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
29.754429
null
null
null
CO_48dc197ed8916f34759c3e65e
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[ false, false, false ]
C3H3F
C3FH3
A3B3C
[ "C", "F", "H" ]
[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]
[ 9, 6, 6, 6, 1, 1, 1 ]
7
3
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__001c4c425ea53f46de5f720fb15815cb1ddece14" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,C,F,H,
PO_32ef065925e7017c8ed709228
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
26.407403
null
null
null
CO_c88d45e2429fe1efc63866505
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[ false, false, false ]
CH4BeSSi
BeCH4SSi
A4BCDE
[ "Be", "C", "H", "S", "Si" ]
[ 0.125, 0.125, 0.5, 0.125, 0.125 ]
[ 4, 14, 6, 16, 1, 1, 1, 1 ]
8
5
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__001d00d9c2737b1dc3eb0c411c689fed2eb6d948" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,Be,C,H,S,Si,
PO_f56bc8157bb62e089f6384e75
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
22.317394
null
null
null
CO_d5058ed99cf4b0ff916a9739b
d5058ed99cf4b0ff916a9739b2a4feacf74f45a8577ed7b839bec2d74588e86f203bfb11d47942f70a7649bf03c5326b0e0581ac4487f424eddf9b91e0fd7ffe
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[ false, false, false ]
CH2BClSi
BCClH2Si
A2BCDE
[ "B", "C", "Cl", "H", "Si" ]
[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]
[ 17, 14, 6, 5, 1, 1 ]
6
5
0
[ 0, 0, 0 ]
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DS_yf2caw9gh4p7_0
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W1-F12/CCSD(T)-CBS
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DS_yf2caw9gh4p7_0
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W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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H4BeMgN2
BeH4MgN2
A4B2CD
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PO_aa119b3a1d8e168f08c96f6a0
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
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CH5AlBP
AlBCH5P
A5BCDE
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
30.707853
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CO_47bc9092cb10282d5b066402b
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C2H4NP
C2H4NP
A4B2CD
[ "C", "H", "N", "P" ]
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null
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PO_0c1843da849aa3e459ad2e236
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
24.718053
null
null
null
CO_cbc75727948eed6795bb65e8d
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H4BMgNSi
BH4MgNSi
A4BCDE
[ "B", "H", "Mg", "N", "Si" ]
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8
5
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
29.677993
null
null
null
CO_d18108c194f0e7eb9c5c21ac3
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CH3BN2O
BCH3N2O
A3B2CDE
[ "B", "C", "H", "N", "O" ]
[ 0.125, 0.125, 0.375, 0.25, 0.125 ]
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8
5
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null
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PO_15c26b8553db6d4c85417a2ec
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
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null
null
null
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H2AlBeNaO
AlBeH2NaO
A2BCDE
[ "Al", "Be", "H", "Na", "O" ]
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PO_6347f6511397eb36b53f773a8
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
23.695148
null
null
null
CO_eeb6cc175cc6908ee86366213
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H5BMgSi2
BH5MgSi2
A5B2CD
[ "B", "H", "Mg", "Si" ]
[ 0.1111111111111111, 0.5555555555555556, 0.1111111111111111, 0.2222222222222222 ]
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PO_3a0da8aba492cafb72333bf33
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
13.535513
null
null
null
CO_351ac1b561302865c2443b9b6
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H3AlLiMgP
AlH3LiMgP
A3BCDE
[ "Al", "H", "Li", "Mg", "P" ]
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null
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PO_6a2ec9247254e0494b778dcb9
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
15.702417
null
null
null
CO_de00730a9f6a504cbef2bf7a2
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H3Al2ClMg
Al2ClH3Mg
A3B2CD
[ "Al", "Cl", "H", "Mg" ]
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[ 17, 13, 12, 13, 1, 1, 1 ]
7
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null
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PO_494a9013bc8ac3125efc4c076
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
15.512206
null
null
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CHBePS
BeCHPS
ABCDE
[ "Be", "C", "H", "P", "S" ]
[ 0.2, 0.2, 0.2, 0.2, 0.2 ]
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5
5
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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HAl2PS
Al2HPS
A2BCD
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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C3F2H4
A4B3C2
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
31.948184
null
null
null
CO_220469a42abba11ee9b0a5eac
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H6AlBOSi
AlBH6OSi
A6BCDE
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
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null
null
null
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H6B2Si
B2H6Si
A6B2C
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
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null
null
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CH3BMgSi
BCH3MgSi
A3BCDE
[ "B", "C", "H", "Mg", "Si" ]
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
11.91437
null
null
null
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HAlBNaSi
AlBHNaSi
ABCDE
[ "Al", "B", "H", "Na", "Si" ]
[ 0.2, 0.2, 0.2, 0.2, 0.2 ]
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5
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null
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PO_54d25be8e112e26683de1c33f
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
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null
null
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CH6AlNO
AlCH6NO
A6BCDE
[ "Al", "C", "H", "N", "O" ]
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,Al,C,H,N,O,
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
18.290299
null
null
null
CO_2bc70bb2437fac367566006b1
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H3LiSSi2
H3LiSSi2
A3B2CD
[ "H", "Li", "S", "Si" ]
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null
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PO_c3dd4e95f1a9470dbfbd54264
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
19.356536
null
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H2BClS2
BClH2S2
A2B2CD
[ "B", "Cl", "H", "S" ]
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
34.145534
null
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CH4BFN2
BCFH4N2
A4B2CDE
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
21.736974
null
null
null
CO_d0ecad1eaa498a94f89d23f78
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H5BSSi
BH5SSi
A5BCD
[ "B", "H", "S", "Si" ]
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8
4
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null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
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PO_cf4786e118ae333f69a12b7cb
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
22.908983
null
null
null
CO_3dc202c1d0f099d4e1f8c4bbb
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H3AlBNS
AlBH3NS
A3BCDE
[ "Al", "B", "H", "N", "S" ]
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7
5
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null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
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PO_e7bd2d49da4b94f6504e568a0
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
22.810665
null
null
null
CO_c023af1be65953e3852cfd407
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CH3LiNP
CH3LiNP
A3BCDE
[ "C", "H", "Li", "N", "P" ]
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[ 15, 6, 3, 7, 1, 1, 1 ]
7
5
0
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null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
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false
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PO_4e2b32db56d315cab5944fe7b
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
25.891805
null
null
null
CO_2a8321d9e1151a275f9e56fd1
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H4B2O
B2H4O
A4B2C
[ "B", "H", "O" ]
[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]
[ 5, 5, 8, 1, 1, 1, 1 ]
7
3
0
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null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
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false
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PO_c9c1808a5e7e99c79583e6f4e
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
24.021681
null
null
null
CO_826b5e13517a619f211dcd89e
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[ false, false, false ]
CHBBeN2
BBeCHN2
A2BCDE
[ "B", "Be", "C", "H", "N" ]
[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]
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6
5
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null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
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false
,B,Be,C,H,N,
PO_89e77e5739d462734840070e8
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
22.141027
null
null
null
CO_997df779925d96a66a5c9ee20
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H4BeClLiMgSi
BeClH4LiMgSi
A4BCDEF
[ "Be", "Cl", "H", "Li", "Mg", "Si" ]
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9
6
0
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null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
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false
,Be,Cl,H,Li,Mg,Si,
PO_16c49c03b0b732df4f1e9a596
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
13.131619
null
null
null
CO_c397acbee04413a3b2d0e6c80
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HLi3Si2
HLi3Si2
A3B2C
[ "H", "Li", "Si" ]
[ 0.16666666666666666, 0.5, 0.3333333333333333 ]
[ 3, 3, 14, 3, 14, 1 ]
6
3
0
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null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
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PO_951ee4b1b51adeb7328f9a1e5
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
37.884229
null
null
null
CO_e66b9ea2b85daebfa882ebeb5
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C2H4B2O
B2C2H4O
A4B2C2D
[ "B", "C", "H", "O" ]
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[ 5, 6, 5, 6, 8, 1, 1, 1, 1 ]
9
4
0
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null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
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PO_5d5c0e7de3b4f89c4d69b3fcb
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
16.738443
null
null
null
CO_5859627b8e4fa4911d6fb65d3
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BNaOS
BNaOS
ABCD
[ "B", "Na", "O", "S" ]
[ 0.25, 0.25, 0.25, 0.25 ]
[ 11, 5, 8, 16 ]
4
4
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DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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C2H2AlCl
AlC2ClH2
A2B2CD
[ "Al", "C", "Cl", "H" ]
[ 0.16666666666666666, 0.3333333333333333, 0.16666666666666666, 0.3333333333333333 ]
[ 6, 6, 13, 17, 1, 1 ]
6
4
0
[ 0, 0, 0 ]
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null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
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false
,Al,C,Cl,H,
PO_9d946c03b06fedb6a5a8bf289
9d946c03b06fedb6a5a8bf289f55771dbac9b5b84b53123dcdf8cb0d7fb4ebcc2261d0ae606ab60e2c7e013c9301faaba58af86a47ca5495173427b4cd5719df
2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
29.972869
null
null
null
CO_a2cb49442f683ea0a1098ad64
a2cb49442f683ea0a1098ad646c86684274a3247f7014d3f1ba2007c6ab062543d8941f42183462d10504de9d1e869fea17e48ede076f0757fec1ca051af31a5
1e3a35987156316f8fa4824ae85bd5b1defccfa81857e9b69f81463fdeff5926ad885c878130ab239ef6af7b42431f5c750a85313b90d06e01cf817338fcb87f
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[ false, false, false ]
CH5MgOP
CH5MgOP
A5BCDE
[ "C", "H", "Mg", "O", "P" ]
[ 0.1111111111111111, 0.5555555555555556, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]
[ 6, 15, 12, 8, 1, 1, 1, 1, 1 ]
9
5
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__0042686038594388e24810197123fe938fb2b6be" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,C,H,Mg,O,P,
PO_f726eacd0b15e0ed6a05107bd
f726eacd0b15e0ed6a05107bdf58f5159535f2c5ee488b6cf832eb980b53878d8e8fb1826ed67e4cb8f1a922620bcfef63e183e9ceda6670d6ff8fa7030e3fb4
2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
15.007042
null
null
null
CO_891de8013c40f28dc54df9e7e
891de8013c40f28dc54df9e7eec7f974bfa3b0aeb3812624dd3c4e5f7d9111803f8b1406f25a2b4114027cac7c6255ccb063f4cee2162f0a2d0a6add74e98461
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[ false, false, false ]
H3Al2BeP
Al2BeH3P
A3B2CD
[ "Al", "Be", "H", "P" ]
[ 0.2857142857142857, 0.14285714285714285, 0.42857142857142855, 0.14285714285714285 ]
[ 4, 13, 13, 15, 1, 1, 1 ]
7
4
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__0042b428d218d2e006ed2ed5458d0d1bf94c0e98" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,Al,Be,H,P,
PO_f0a4790f72b6e4ec1785169d2
f0a4790f72b6e4ec1785169d2c2e20ca47aceef233ac1891ba8c9e4c22e4f05ec9351f5d9689885c1308abc549e1b4488c2592ae0073af80ab4e5ed944ea5f12
2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
22.17953
null
null
null
CO_3510b249938303d0a32a3e16e
3510b249938303d0a32a3e16e0e1a0f430f495ff423d2b23a802a6d5f4cf411fe3d81e6ccf8b00d8e2ef1e0597cd774077806a49860eb80a2a4dd7c0fa90d3f7
21c02e69bbed7c8a15374b47204526c0e0cb887c2f24b1334eb0d6a8d2f0f53e0d7dda8cb238e0c40b0fffc05f898ea617621fd6387777b7e45a8c1ebd6050ed
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.272918425201816, 0.21447379832381838, 9.842696116487445e-7 ], [ 1.0762672760843806, 0.03861534166369305, 7.937658158457618e-7 ], [ -0.6388562255100977, -0.4872210091249233, 0 ], [ -1.484874840663626, 0.7287833094809232, 0 ], [ 3.322003810059894...
[ false, false, false ]
C2HOP
C2HOP
A2BCD
[ "C", "H", "O", "P" ]
[ 0.4, 0.2, 0.2, 0.2 ]
[ 6, 6, 15, 8, 1 ]
5
4
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__00433097c74a6683b512b2e8b76946274851ca93" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,C,H,O,P,
PO_8c3640097ca02b7131f3292c1
8c3640097ca02b7131f3292c17d186f33442f06d2eedd6971c7dab865fead7eb897aa14cd2e0857048f654fb6e701a2dd394558fe1c36e685ca55dbe2d1778b4
2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
14.150642
null
null
null
CO_5fec2debdbeb1df985c3d1ec5
5fec2debdbeb1df985c3d1ec59b9eaf6ab38ddeb885f0940b0ce78cdf8e63bb9a383dbc9e2876a8d3c0b3804f2fc2d3b36ab54c97e9bcad2c8b36e19d220e11b
83958edd7b0600d801b7c038cc6dc5b6f66b01f452e7bedc1357d52b3cec4885b8560be110f788be396b9d3cf9ea9f0e0197562f6f5aeeaa6641c0d4d44ef150
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[ false, false, false ]
CH2Al2
Al2CH2
A2B2C
[ "Al", "C", "H" ]
[ 0.4, 0.2, 0.4 ]
[ 6, 13, 13, 1, 1 ]
5
3
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__00443c0525be0508b32124c68e2eb3579f17be38" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,Al,C,H,
PO_de1db6fb1e0d7d844505e3af0
de1db6fb1e0d7d844505e3af016ceed9c9fa2b66f9267abfd4cc395f8d42f62046bb1caa3378006915aad78b8fe81cfc1861924c048e20e3b35ac3e5c89f6970
2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
15.230833
null
null
null
CO_91bb013ba2934615561d01eaf
91bb013ba2934615561d01eafbfa23412ea51859eb4e7fdef06c2400764d6f4c5bc6dfacaf7992f937e1ec9c67426cd035ce3a6a443a3508e8f86074582e2e8b
ca5c63bda35ba0ed8ba7ed4c75ecb981f4de89e366a6dcaf4cfa92444fe197897e513111d611b69572baaf7a3e4326938b9f98e45748bc26d610e32294bdc675
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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[ false, false, false ]
H2AlBe2N
AlBe2H2N
A2B2CD
[ "Al", "Be", "H", "N" ]
[ 0.16666666666666666, 0.3333333333333333, 0.3333333333333333, 0.16666666666666666 ]
[ 4, 13, 4, 7, 1, 1 ]
6
4
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__004564c1f8ae753dcc97e13243afcea0148e005f" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,Al,Be,H,N,
PO_739f236669d015acc38528b84
739f236669d015acc38528b845ca44d2267675c8fa82bad987255aee0f694ddb0773bb87fe513d0f00aff847b84c7f7f3f0a830b8573bbcfcc721e92f455d496
2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
8.40598
null
null
null
CO_6f08755cc9a8fed3c4d73773e
6f08755cc9a8fed3c4d73773e5a696b19408989f8726e6089c90a5cea418db3a39e6ebd1b80b172e5011941bbe6596ee4f44b8891d3efd4dd24c1b1089abb096
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[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.5814888354133365, 1.0985461605345566, 0.6476040857285612 ], [ -1.7548561056863787, 0.8022048747030006, 0.6420914297634613 ], [ 0.0019426624577009173, 0.019585848707895728, -1.2876884839184286 ], [ 0.1709130998318383, -1.9286613177271117, 0.616833690376...
[ false, false, false ]
HNa3S
HNa3S
A3BC
[ "H", "Na", "S" ]
[ 0.2, 0.6, 0.2 ]
[ 11, 11, 16, 11, 1 ]
5
3
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__004577a24a8fea212fcfc9251c94e16661b433c4" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,H,Na,S,
PO_6c93989c6fbccf5bad3eb5de2
6c93989c6fbccf5bad3eb5de22fa6734c5236610777898ff6769d512d13f025058f813c3634f430ea61ea5ca1552e8ad2c30e69069844e146f9e0f3ecd3a913a
2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
24.351261
null
null
null
CO_a5e66a21a392048f497cd4f1b
a5e66a21a392048f497cd4f1bc2413ac5d84d94ef8bb853794a3b88da15bf17894370d8f99fbfa16d00daa3ff44b5981d8d6ebecd93396292426e4f116a51f45
b05269c9bc2fdabb06d0c5ad4268530069d7d9a3b1f2ecb66cf5685942f3066aacfe0aad69317c5524a5885473e8be1d0b2c967257cb64ad786134088bd25caf
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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[ false, false, false ]
H5Al2BSi
Al2BH5Si
A5B2CD
[ "Al", "B", "H", "Si" ]
[ 0.2222222222222222, 0.1111111111111111, 0.5555555555555556, 0.1111111111111111 ]
[ 5, 13, 13, 14, 1, 1, 1, 1, 1 ]
9
4
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__0046d85fe31fa9299735fe71ffec590d89ad1c31" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,Al,B,H,Si,
PO_86b7bd2e67f61c483d02f6e3c
86b7bd2e67f61c483d02f6e3cc84644cea7c7216998a42421dc2421d4558924da458c5ee72d91cb2111c630df3b001f42e71d7f47eb8343a7616e6a8e5620465
2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
17.259156
null
null
null
CO_4f0ad71bbfcca2e275eac4e93
4f0ad71bbfcca2e275eac4e930ce8f02c3293e05149486ec92170bfa7dc84b7e6be110d2b2ad30a12ac40ca9433a7be2bcca92d5f8918c460cc3a2b0849f7c6b
bb9e5102070254b0b9c033fc769831a9b5b5c98091901027a5b67b796aab64b0b7a0300f625659013a4ffe283a70348d74245f1aee5b3959a8cab68194250a6f
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[ false, false, false ]
H2NaOPSi
H2NaOPSi
A2BCDE
[ "H", "Na", "O", "P", "Si" ]
[ 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666 ]
[ 11, 8, 15, 14, 1, 1 ]
6
5
0
[ 0, 0, 0 ]
[ "MSR-ACC-TAE25_Train__0046e96d47e3f9bc45469f1e400b00ed66f24128" ]
null
{"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul...
false
false
,H,Na,O,P,Si,
PO_71ac86e70921ba53738035449
71ac86e70921ba5373803544982bcaae0a4b316cb937fb3b18fb4471608b2ef0a7900bc5d3c864e14a97d0ec19fcdea934888e1a87d8bb2427ca69a6d8d75f5c
2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
20.261184
null
null
null
CO_5c0a5ea7651a7755b2769133b
5c0a5ea7651a7755b2769133b6e3451ac35de6c1405834772501a67a2d89ba89ae50fc8ede129e020ab9506d8776390895c09d20c4a1837367b46187a8f59936
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[ false, false, false ]
CH3PS2
CH3PS2
A3B2CD
[ "C", "H", "P", "S" ]
[ 0.14285714285714285, 0.42857142857142855, 0.14285714285714285, 0.2857142857142857 ]
[ 6, 15, 16, 16, 1, 1, 1 ]
7
4
0
[ 0, 0, 0 ]
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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HBCl2S
BCl2HS
A2BCD
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
18.155275
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CO_0be755479c5ece818cadef683
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H3Al2BSi
Al2BH3Si
A3B2CD
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
9.503137
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CO_6743f541c287ba0069432a45e
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HBClLi
BClHLi
ABCD
[ "B", "Cl", "H", "Li" ]
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4
4
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
34.025064
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CH7NaSi2
CH7NaSi2
A7B2CD
[ "C", "H", "Na", "Si" ]
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null
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PO_c692f4d93df678031f0883f6f
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
19.635896
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CH2FPSi
CFH2PSi
A2BCDE
[ "C", "F", "H", "P", "Si" ]
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
21.658094
null
null
null
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CH4MgP2
CH4MgP2
A4B2CD
[ "C", "H", "Mg", "P" ]
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8
4
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null
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PO_5eed3c6aa761f0670deec40bd
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
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null
null
16.755585
null
null
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H3AlNaPSi
AlH3NaPSi
A3BCDE
[ "Al", "H", "Na", "P", "Si" ]
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null
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
28.258298
null
null
null
CO_baf090a7ea23d5e4662c30fdc
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H5AlO2S
AlH5O2S
A5B2CD
[ "Al", "H", "O", "S" ]
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9
4
0
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null
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,Al,H,O,S,
PO_45fc276e0a060e396f64ca720
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
19.557314
null
null
null
CO_c79788c00b1db1d52f6422a44
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C2HNaS
C2HNaS
A2BCD
[ "C", "H", "Na", "S" ]
[ 0.4, 0.2, 0.2, 0.2 ]
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5
4
0
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null
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PO_2434a4ca884580c1a9d5d8a8a
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
null
null
null
null
null
null
null
null
17.602418
null
null
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DS_yf2caw9gh4p7_0
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W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
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Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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2026-05-11T20:40:48
DS_yf2caw9gh4p7_0
1
Molpro 2024.1
W1-F12/CCSD(T)-CBS
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