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[
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[
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
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[
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
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MD_1086845055867124744315202
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[
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[
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
|
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"O",
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[
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[
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"David M. Wilkins",
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"Robert A. DiStasio Jr"
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
|
[
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[
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[
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[
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
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[
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"O",
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[
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[
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[
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
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[
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
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[
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
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[
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[
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
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[
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[
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
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[
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[
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
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"H",
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"O",
"S",
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[
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Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
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[
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[
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-0.4900852334
],
[
-1.9732631416,
-1.9132151466,
0.4410049866
],
[
-2.1321837316,
-0.1341272666,
0.9693165966
],
[
0.2514946584,
-1.4605303166,
-0.4906130634
],
[
-0.2515854716,
1.4603015934,
0.4905927566
],
[
2.1323966184,
0.1344200434,
-0.9693473734
],
[
1.9730194884,
1.9134085334,
-0.4408459434
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
7032904051903647691261652094594475564892490895606794539701504573513036798453362037821094311036265769523308611815443528781085926019192353685774149818673032
| 1 |
Psi4
|
DFT-B3LYP
| null |
[] | null |
[] | null | null | null | -4,242.314552 | null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:34:29 |
8890556209947366098372651299465121963627685614904549316121026200175280454958144523450008282240990701937434604279598418511084982591598912448965551077977807
|
PO_8890556209947366098372651
|
{"aniso_di_pol": 50.32491557024582, "di_moment_1": -0.0, "di_moment_2": -0.0, "di_moment_3": 0.0, "di_pol_1": 77.54499154546211, "di_pol_2": 54.01155091144332, "di_pol_3": 42.95158610564086, "di_pol_4": 17.44082362076618, "di_pol_5": -14.5813169116777, "di_pol_6": -3.906450138418243, "homo_energy": -0.253, "iso_di_pol": 58.16937618751543, "lumo_energy": -0.032, "quad_moment_1": 0.7689, "quad_moment_2": 1.2747, "quad_moment_3": -2.0437, "quad_moment_4": 0.3535, "quad_moment_5": -1.7359, "quad_moment_6": 0.9493, "hash": "653887598237611222384669707572054371180708093632147827960699071267551680665762457674453458203759059246009606427357978036235541197337938838543290900855591", "id": "MD_6538875982376112223846697"}
|
MD_6538875982376112223846697
| null |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] |
[
"DS_3a5xucj4yqa8_0"
] | 2023-12-02T05:42:24 |
10209626067616917884238820664365961897251922045941876504937593362157947728190760112808818218120913852460907315563693175820414562814646038325351976202831533
|
CO_1020962606761691788423882
|
QM7b_AlphaML
|
[
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
] |
Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
|
[
"C",
"H",
"N",
"O",
"S",
"Cl"
] | 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 |
[
[
0,
0,
0
]
] |
[
0
] |
2023
|
[
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']}
|
10.60732/8fb1d4c7
|
442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482
|
DS_3a5xucj4yqa8_0
|
QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0
|
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