Datasets:
colabfit
/
QM7b_AlphaML

Dataset card Data Studio Files Community
chemical_formula_hill
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dataset_nproperty_objects
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2024-08-16T14:13:50
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MD_4562150716134503715156765
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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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CO_1000103205458728162877524
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.
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2024-08-16T14:13:50
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MD_4562150716134503715156765
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2023-12-02T05:42:24
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CO_1000103205458728162877524
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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2024-08-16T14:13:50
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MD_4562150716134503715156765
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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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2024-08-16T14:13:50
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MD_4562150716134503715156765
null
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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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2024-08-16T14:14:29
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2023-12-02T05:42:24
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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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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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2024-08-16T14:14:29
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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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2024-08-16T14:14:29
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MD_1731932035246317175435005
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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
2024-08-16T14:12:41
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MD_9325667411776358636473350
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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2024-08-16T14:12:41
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MD_9325667411776358636473350
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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C4H6N2O
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2024-08-16T14:12:41
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MD_9325667411776358636473350
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_1000896350547536211855494
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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C4H6N2O
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MD_1086845055867124744315202
2024-08-16T14:12:41
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MD_9325667411776358636473350
null
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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CO_1000896350547536211855494
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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2024-08-16T14:59:38
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MD_1038251119574130121901086
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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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2024-08-16T14:59:38
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MD_1038251119574130121901086
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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2024-08-16T14:59:38
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MD_1038251119574130121901086
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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C7H10
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2024-08-16T14:59:38
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MD_1038251119574130121901086
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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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C6H12O
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2024-08-16T15:24:23
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MD_6806236262831855513894322
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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[ "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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MD_6806236262831855513894322
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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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2024-08-16T15:24:23
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MD_6806236262831855513894322
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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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2024-08-16T15:19:28
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MD_8512803930320937270588634
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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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[ "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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2024-08-16T15:19:28
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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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2024-08-16T15:19:28
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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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2024-08-16T15:19:28
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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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2024-08-16T14:49:58
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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
2024-08-16T14:49:58
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MD_1266273971996929693995067
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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C4H6O
C4H6O
A6B4C
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MD_1086845055867124744315202
2024-08-16T14:49:58
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MD_1266273971996929693995067
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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C4H6O
C4H6O
A6B4C
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MD_1086845055867124744315202
2024-08-16T14:49:58
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MD_1266273971996929693995067
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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QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0
C4H11NO
C4H11NO
A11B4CD
[ 6, 6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.23529411764705882, 0.6470588235294118, 0.058823529411764705, 0.058823529411764705 ]
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MD_1086845055867124744315202
2024-08-16T15:01:32
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MD_9520018086348287304212986
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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QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0
C4H11NO
C4H11NO
A11B4CD
[ 6, 6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.23529411764705882, 0.6470588235294118, 0.058823529411764705, 0.058823529411764705 ]
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MD_1086845055867124744315202
2024-08-16T15:01:32
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MD_9520018086348287304212986
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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2024-08-16T15:01:32
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MD_9520018086348287304212986
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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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2024-08-16T15:01:32
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MD_9520018086348287304212986
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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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C6H8O
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2024-08-16T15:29:18
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MD_4374099601032872856184644
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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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2024-08-16T15:29:18
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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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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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2024-08-16T15:29:18
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MD_4374099601032872856184644
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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2024-08-16T15:29:18
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MD_4374099601032872856184644
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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C5H6N2
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[ "C", "H", "N" ]
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2024-08-16T14:14:14
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MD_8408057276205967395637759
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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C5H6N2
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[ "C", "H", "N" ]
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2024-08-16T14:14:14
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MD_8408057276205967395637759
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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_1008622905021078570718455
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
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[ 0.32322893864723073, 0.5593533317843298, 0.06013720910324924, 0.05419392709084906, 0.0027343988847174493, 0.0003521944896237144 ]
CC-BY-4.0
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2024-08-16T14:14:14
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MD_8408057276205967395637759
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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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[ "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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2024-08-16T14:14:14
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MD_8408057276205967395637759
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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DS_3a5xucj4yqa8_0
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C6H12O
C6H12O
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[ "C", "H", "O" ]
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MD_1086845055867124744315202
2024-08-16T14:11:42
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MD_1339059770873522898259468
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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QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0
C6H12O
C6H12O
A12B6C
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[ "C", "H", "O" ]
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2024-08-16T14:11:42
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MD_1339059770873522898259468
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_1008695855250367928738642
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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C6H12O
C6H12O
A12B6C
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[ "C", "H", "O" ]
[ 0.3157894736842105, 0.631578947368421, 0.05263157894736842 ]
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2024-08-16T14:11:42
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MD_1339059770873522898259468
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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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2024-08-16T14:11:42
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MD_1339059770873522898259468
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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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C5H8N2
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MD_1086845055867124744315202
2024-08-16T14:51:10
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MD_1039903775288096197462156
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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C5H8N2
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MD_1086845055867124744315202
2024-08-16T14:51:10
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MD_1039903775288096197462156
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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C5H8N2
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[ "C", "H", "N" ]
[ 0.3333333333333333, 0.5333333333333333, 0.13333333333333333 ]
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2024-08-16T14:51:10
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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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2024-08-16T14:51:10
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MD_1039903775288096197462156
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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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C4H7NO2
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2024-08-16T15:21:54
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MD_6757872702909215715150641
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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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C4H7NO2
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[ "C", "H", "N", "O" ]
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2024-08-16T15:21:54
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MD_6757872702909215715150641
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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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C4H7NO2
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[ "C", "H", "N", "O" ]
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MD_1086845055867124744315202
2024-08-16T15:21:54
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MD_6757872702909215715150641
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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MD_1086845055867124744315202
2024-08-16T15:21:54
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MD_6757872702909215715150641
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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2024-08-16T14:13:37
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MD_8549475839732999268818716
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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C6H8O
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2024-08-16T14:13:37
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MD_8549475839732999268818716
null
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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CO_1009300946781826325994432
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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2024-08-16T14:13:37
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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_1009300946781826325994432
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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2024-08-16T14:13:37
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MD_8549475839732999268818716
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_1009300946781826325994432
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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2024-08-16T14:14:02
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MD_6172569364164680688050123
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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C6H9N
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[ "C", "H", "N" ]
[ 0.375, 0.5625, 0.0625 ]
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2024-08-16T14:14:02
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MD_6172569364164680688050123
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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[ 0.375, 0.5625, 0.0625 ]
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2024-08-16T14:14:02
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MD_6172569364164680688050123
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" ]
6
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[ 0.32322893864723073, 0.5593533317843298, 0.06013720910324924, 0.05419392709084906, 0.0027343988847174493, 0.0003521944896237144 ]
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2024-08-16T14:14:02
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2023-12-02T05:42:24
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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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2024-08-16T15:13:29
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MD_3076674213806519170448873
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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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2024-08-16T15:13:29
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MD_3076674213806519170448873
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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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C6H12O
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2024-08-16T15:13:29
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MD_3076674213806519170448873
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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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2024-08-16T15:13:29
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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.
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2024-08-16T15:00:24
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MD_3929165765597479111336200
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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2024-08-16T15:00:24
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MD_3929165765597479111336200
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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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C4H10N2S
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[ "C", "H", "N", "S" ]
[ 0.23529411764705882, 0.5882352941176471, 0.11764705882352941, 0.058823529411764705 ]
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2024-08-16T15:00:24
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MD_3929165765597479111336200
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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C4H10N2S
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[ "C", "H", "N", "S" ]
[ 0.23529411764705882, 0.5882352941176471, 0.11764705882352941, 0.058823529411764705 ]
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2024-08-16T15:00:24
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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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2024-08-16T15:21:30
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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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2024-08-16T15:21:30
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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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2024-08-16T15:21:30
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MD_5575232355189348376036279
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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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MD_1086845055867124744315202
2024-08-16T15:21:30
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MD_5575232355189348376036279
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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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[ "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
2024-08-16T14:30:04
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MD_3325303648546460368043624
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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C5H3NO
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MD_1086845055867124744315202
2024-08-16T14:30:04
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MD_3325303648546460368043624
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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QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0
C5H3NO
C5H3NO
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MD_1086845055867124744315202
2024-08-16T14:30:04
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MD_3325303648546460368043624
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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C5H3NO
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2024-08-16T14:30:04
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MD_3325303648546460368043624
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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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2024-08-16T15:22:44
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MD_2330318650128532926748962
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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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C4H7NO2
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2024-08-16T15:22:44
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MD_2330318650128532926748962
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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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DS_3a5xucj4yqa8_0
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C4H7NO2
C4H7NO2
A7B4C2D
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2024-08-16T15:22:44
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MD_2330318650128532926748962
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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DS_3a5xucj4yqa8_0
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C4H7NO2
C4H7NO2
A7B4C2D
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2024-08-16T15:22:44
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MD_2330318650128532926748962
null
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[ "DS_3a5xucj4yqa8_0" ]
2023-12-02T05:42:24
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CO_1015501510028354241837249
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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C7H14
CH2
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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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2024-08-16T14:52:09
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MD_1260363452543367341386011
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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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2024-08-16T14:52:09
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MD_1260363452543367341386011
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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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MD_1260363452543367341386011
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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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2024-08-16T15:20:29
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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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2024-08-16T15:20:29
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2023-12-02T05:42:24
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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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2024-08-16T15:20:29
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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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2024-08-16T15:20:29
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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
2024-08-16T14:41:19
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MD_9968545284638187860284666
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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2024-08-16T14:41:19
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MD_9968545284638187860284666
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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MD_1086845055867124744315202
2024-08-16T14:41:19
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MD_9968545284638187860284666
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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C6H10O
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2024-08-16T14:41:19
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MD_9968545284638187860284666
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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C5H11NO
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[ "C", "H", "N", "O" ]
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2024-08-16T14:12:10
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MD_1302862431565865883082974
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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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2024-08-16T14:12:10
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MD_1302862431565865883082974
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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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2024-08-16T14:12:10
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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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C5H11NO
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2024-08-16T14:12:10
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MD_1302862431565865883082974
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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2024-08-16T14:34:29
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MD_6538875982376112223846697
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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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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
2024-08-16T14:34:29
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MD_6538875982376112223846697
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_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" ]
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2023-12-02T00:45:42
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C4H6
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MD_1086845055867124744315202
2024-08-16T14:34:29
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MD_6538875982376112223846697
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_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" ]
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2023-12-02T00:45:42
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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
C4H6
C2H3
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MD_1086845055867124744315202
2024-08-16T14:34:29
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MD_6538875982376112223846697
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_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" ]
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2023-12-02T00:45:42
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CC-BY-4.0
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