Datasets:
colabfit
/
QM7b_AlphaML

Dataset card Data Studio Files Community
chemical_formula_hill
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2024-08-16T14:57:45
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MD_6595852277545632693185676
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[ "qm7b_CCSD_daDZ", "qm7b_B3LYP_daTZ", "qm7b_B3LYP_daDZ", "qm7b_SCAN0_daDZ" ]
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2023-12-02T05:42:24
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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" ]
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C4H4N2O
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2024-08-16T14:57:45
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MD_6595852277545632693185676
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2023-12-02T05:42:24
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CO_9930131890998119072477827
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" ]
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2024-08-16T14:57:45
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MD_6595852277545632693185676
null
[ "qm7b_CCSD_daDZ", "qm7b_B3LYP_daTZ", "qm7b_B3LYP_daDZ", "qm7b_SCAN0_daDZ" ]
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2023-12-02T05:42:24
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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" ]
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2024-08-16T14:57:45
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MD_6595852277545632693185676
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2023-12-02T05:42:24
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[ "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" ]
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2024-08-16T15:07:55
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2023-12-02T05:42:24
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[ "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.
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2023-12-02T05:42:24
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[ "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" ]
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2024-08-16T15:07:55
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MD_9864572073868051749451705
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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[ "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" ]
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2024-08-16T15:07:55
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MD_9864572073868051749451705
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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[ "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" ]
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MD_1086845055867124744315202
2024-08-16T15:39:06
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PO_5556076016186444557527953
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MD_1027616716519424576670912
null
[ "qm7b_CCSD_daDZ", "qm7b_B3LYP_daTZ", "qm7b_B3LYP_daDZ", "qm7b_SCAN0_daDZ" ]
[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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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" ]
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2024-08-16T15:39:06
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MD_1027616716519424576670912
null
[ "qm7b_CCSD_daDZ", "qm7b_B3LYP_daTZ", "qm7b_B3LYP_daDZ", "qm7b_SCAN0_daDZ" ]
[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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[ "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" ]
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2024-08-16T15:39:06
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MD_1027616716519424576670912
null
[ "qm7b_CCSD_daDZ", "qm7b_B3LYP_daTZ", "qm7b_B3LYP_daDZ", "qm7b_SCAN0_daDZ" ]
[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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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" ]
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C5H10O
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2024-08-16T15:39:06
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MD_1027616716519424576670912
null
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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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" ]
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CC-BY-4.0
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C5H10O2
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2024-08-16T14:53:24
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MD_5054635533105128631777435
null
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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[ "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" ]
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2024-08-16T14:53:24
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MD_5054635533105128631777435
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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[ "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" ]
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2024-08-16T14:53:24
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MD_5054635533105128631777435
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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[ "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" ]
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C5H10O2
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2024-08-16T14:53:24
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MD_5054635533105128631777435
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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[ "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" ]
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2024-08-16T14:53:18
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MD_1319103392015908071233523
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[ "DS_3a5xucj4yqa8_0" ]
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[ "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" ]
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2024-08-16T14:53:18
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MD_1319103392015908071233523
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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[ "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" ]
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2024-08-16T14:53:18
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MD_1319103392015908071233523
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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[ "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" ]
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MD_1086845055867124744315202
2024-08-16T14:53:18
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MD_1319103392015908071233523
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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[ "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" ]
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2024-08-16T15:22:49
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MD_1262276706419885951275127
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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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" ]
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MD_1086845055867124744315202
2024-08-16T15:22:49
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MD_1262276706419885951275127
null
[ "qm7b_CCSD_daDZ", "qm7b_B3LYP_daTZ", "qm7b_B3LYP_daDZ", "qm7b_SCAN0_daDZ" ]
[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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CO_9990901868886378386119633
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" ]
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2024-08-16T15:22:49
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MD_1262276706419885951275127
null
[ "qm7b_CCSD_daDZ", "qm7b_B3LYP_daTZ", "qm7b_B3LYP_daDZ", "qm7b_SCAN0_daDZ" ]
[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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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" ]
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CC-BY-4.0
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C5H9NO
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[ "C", "H", "N", "O" ]
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MD_1086845055867124744315202
2024-08-16T15:22:49
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MD_1262276706419885951275127
null
[ "qm7b_CCSD_daDZ", "qm7b_B3LYP_daTZ", "qm7b_B3LYP_daDZ", "qm7b_SCAN0_daDZ" ]
[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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CO_9990901868886378386119633
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" ]
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CC-BY-4.0
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C5H8N2
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MD_1086845055867124744315202
2024-08-16T14:56:33
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MD_1332018629038217257773496
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[ "qm7b_CCSD_daDZ", "qm7b_B3LYP_daTZ", "qm7b_B3LYP_daDZ", "qm7b_SCAN0_daDZ" ]
[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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CO_9996968975379240291429375
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" ]
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[ 0.32322893864723073, 0.5593533317843298, 0.06013720910324924, 0.05419392709084906, 0.0027343988847174493, 0.0003521944896237144 ]
CC-BY-4.0
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MD_1086845055867124744315202
2024-08-16T14:56:33
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PO_5015118457566744778588444
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MD_1332018629038217257773496
null
[ "qm7b_CCSD_daDZ", "qm7b_B3LYP_daTZ", "qm7b_B3LYP_daDZ", "qm7b_SCAN0_daDZ" ]
[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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CO_9996968975379240291429375
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" ]
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DS_3a5xucj4yqa8_0
QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0
C5H8N2
C5H8N2
A8B5C2
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[ "C", "H", "N" ]
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MD_1086845055867124744315202
2024-08-16T14:56:33
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MD_1332018629038217257773496
null
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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CO_9996968975379240291429375
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" ]
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CC-BY-4.0
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DS_3a5xucj4yqa8_0
QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0
C5H8N2
C5H8N2
A8B5C2
[ 6, 6, 7, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
3
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MD_1086845055867124744315202
2024-08-16T14:56:33
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MD_1332018629038217257773496
null
[ "qm7b_CCSD_daDZ", "qm7b_B3LYP_daTZ", "qm7b_B3LYP_daDZ", "qm7b_SCAN0_daDZ" ]
[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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CO_9996968975379240291429375
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" ]
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2023-12-02T00:45:42
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CC-BY-4.0
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DS_3a5xucj4yqa8_0
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