Datasets:
QizhiPei
/
e3fp-pubchemqc-prop

Dataset card Data Studio Files
xet
Community
1
idx_3d
stringlengths
2
7
task
stringclasses
4 values
smiles
stringlengths
5
144
instruction
stringclasses
32 values
output
stringlengths
44
56
molecule_fp
listlengths
5
90
selfies
stringlengths
23
479
400
HOMO
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@@H]1O
I would like to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -5.788 eV.
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[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][Branch2][Ring1][O][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][O]
400
LUMO
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@@H]1O
Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -2.351 eV.
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[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][Branch2][Ring1][O][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][O]
400
HOMO-LUMO Gap
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@@H]1O
I would like to know the HOMO-LUMO Gap of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 3.437 eV.
[ [ 1589, 20, 1134, 3072 ], [ 2714, 929, 3903, 2099 ], [ 2609, 2375, 1787, 2099 ], [ 1738, 3912, 1787, 2099 ], [ 2609, 2375, 3696, 2407 ], [ 2714, 248, 3696, 2010 ], [ 2714, 2513, 1064, 2407 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 2375, 1220, 2407 ], [ 1738, 2157, 3266, 2010 ], [ 2926, 3337, 19, 1466 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 3604, 3004, 1466 ], [ 3542, 1722, 164, 334 ], [ 1528, 1854, 169, 1527 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 1752, 2872, 1040 ], [ 562, 2668, 128, 3127 ], [ 3108, 401, 3568, 2768 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1691, 2082, 3928 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 3799, 2768 ], [ 562, 3106, 3542, 3928 ], [ 2521, 678, 2657, 1859 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1802, 206, 1859 ], [ 2714, 2138, 3312, 1859 ], [ 1738, 561, 3312, 1859 ], [ 1738, 1527, 2397, 1643 ], [ 1738, 561, 2397, 1643 ], [ 2714, 3466, 2397, 1643 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 4082, 1920, 412 ], [ 2714, 1430, 2371, 1643 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 4082, 3405, 1643 ], [ 1528, 536, 169, 1527 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2566, 3636 ], [ 1528, 3724, 2420, 334 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 2420, 1466 ] ]
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][Branch2][Ring1][O][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][O]
400
SCF Energy
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@@H]1O
What is the SCF Energy of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -5.513e+05 eV.
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[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][Branch2][Ring1][O][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][O]
440
HOMO
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
Please provide me with the HOMO value of this molecule. Determine the HOMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -4.498 eV.
[ [ 188, 777, 1206, 2931 ], [ 2714, 2086, 2552, 1077 ], [ 2714, 1672, 2552, 1348 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 2596, 2610, 2931 ], [ 31, 913, 766, 3409 ], [ 2521, 3921, 2421, 3409 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 2478, 3409 ], [ 31, 2841, 606, 1947 ], [ 31, 2610, 410, 1947 ], [ 31, 913, 1140, 3521 ], [ 2521, 3921, 2850, 1226 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 3904, 3677 ], [ 31, 2841, 1701, 171 ], [ 31, 2610, 830, 1264 ], [ 31, 2610, 830, 2406 ], [ 31, 2841, 1399, 112 ], [ 2521, 3921, 1399, 2629 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 2195, 2629 ], [ 31, 913, 2803, 1634 ], [ 31, 2610, 562, 1463 ], [ 31, 2841, 305, 1350 ], [ 2521, 3921, 2443, 1350 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 510, 904 ], [ 31, 913, 1235, 904 ], [ 31, 2596, 2468, 904 ], [ 2714, 1672, 1789, 2672 ], [ 2714, 2086, 1789, 2240 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 1206, 2240 ], [ 763, 279, 1458, 3375 ], [ 763, 301, 1458, 3375 ], [ 763, 3928, 1458, 3375 ], [ 3656, 170, 712, 2240 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3329, 2240 ], [ 188, 1643, 3333, 2672 ], [ 3656, 170, 712, 1077 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 777, 1077 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3333, 1077 ], [ 763, 3928, 571, 1077 ], [ 763, 301, 571, 2499 ], [ 763, 279, 571, 1077 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]
[C][C][=C][Branch2][Ring2][=C][/C][=C][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][#Branch1]
440
LUMO
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
Please provide me with the LUMO value of this molecule. Determine the LUMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -2.035 eV.
[ [ 188, 777, 1206, 2931 ], [ 2714, 2086, 2552, 1077 ], [ 2714, 1672, 2552, 1348 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 2596, 2610, 2931 ], [ 31, 913, 766, 3409 ], [ 2521, 3921, 2421, 3409 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 2478, 3409 ], [ 31, 2841, 606, 1947 ], [ 31, 2610, 410, 1947 ], [ 31, 913, 1140, 3521 ], [ 2521, 3921, 2850, 1226 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 3904, 3677 ], [ 31, 2841, 1701, 171 ], [ 31, 2610, 830, 1264 ], [ 31, 2610, 830, 2406 ], [ 31, 2841, 1399, 112 ], [ 2521, 3921, 1399, 2629 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 2195, 2629 ], [ 31, 913, 2803, 1634 ], [ 31, 2610, 562, 1463 ], [ 31, 2841, 305, 1350 ], [ 2521, 3921, 2443, 1350 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 510, 904 ], [ 31, 913, 1235, 904 ], [ 31, 2596, 2468, 904 ], [ 2714, 1672, 1789, 2672 ], [ 2714, 2086, 1789, 2240 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 1206, 2240 ], [ 763, 279, 1458, 3375 ], [ 763, 301, 1458, 3375 ], [ 763, 3928, 1458, 3375 ], [ 3656, 170, 712, 2240 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3329, 2240 ], [ 188, 1643, 3333, 2672 ], [ 3656, 170, 712, 1077 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 777, 1077 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3333, 1077 ], [ 763, 3928, 571, 1077 ], [ 763, 301, 571, 2499 ], [ 763, 279, 571, 1077 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]
[C][C][=C][Branch2][Ring2][=C][/C][=C][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][#Branch1]
440
HOMO-LUMO Gap
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 2.463 eV.
[ [ 188, 777, 1206, 2931 ], [ 2714, 2086, 2552, 1077 ], [ 2714, 1672, 2552, 1348 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 2596, 2610, 2931 ], [ 31, 913, 766, 3409 ], [ 2521, 3921, 2421, 3409 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 2478, 3409 ], [ 31, 2841, 606, 1947 ], [ 31, 2610, 410, 1947 ], [ 31, 913, 1140, 3521 ], [ 2521, 3921, 2850, 1226 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 3904, 3677 ], [ 31, 2841, 1701, 171 ], [ 31, 2610, 830, 1264 ], [ 31, 2610, 830, 2406 ], [ 31, 2841, 1399, 112 ], [ 2521, 3921, 1399, 2629 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 2195, 2629 ], [ 31, 913, 2803, 1634 ], [ 31, 2610, 562, 1463 ], [ 31, 2841, 305, 1350 ], [ 2521, 3921, 2443, 1350 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 510, 904 ], [ 31, 913, 1235, 904 ], [ 31, 2596, 2468, 904 ], [ 2714, 1672, 1789, 2672 ], [ 2714, 2086, 1789, 2240 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 1206, 2240 ], [ 763, 279, 1458, 3375 ], [ 763, 301, 1458, 3375 ], [ 763, 3928, 1458, 3375 ], [ 3656, 170, 712, 2240 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3329, 2240 ], [ 188, 1643, 3333, 2672 ], [ 3656, 170, 712, 1077 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 777, 1077 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3333, 1077 ], [ 763, 3928, 571, 1077 ], [ 763, 301, 571, 2499 ], [ 763, 279, 571, 1077 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]
[C][C][=C][Branch2][Ring2][=C][/C][=C][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][#Branch1]
440
SCF Energy
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
I would like to know the SCF Energy of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -4.239e+05 eV.
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[C][C][=C][Branch2][Ring2][=C][/C][=C][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][#Branch1]
443
HOMO
CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O
Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -6.806 eV.
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[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
443
LUMO
CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O
I need to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -0.171 eV.
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[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
443
HOMO-LUMO Gap
CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O
I am interested in the HOMO-LUMO Gap of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 6.634 eV.
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[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
443
SCF Energy
CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O
Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -5.650e+05 eV.
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[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
445
HOMO
CN1C=CCC([C@H]2CCC(=O)N2C)=C1
Please provide me with the HOMO value of this molecule. Determine the HOMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -9.777 eV.
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[C][N][C][=C][C][C][Branch1][N][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][=N]
445
LUMO
CN1C=CCC([C@H]2CCC(=O)N2C)=C1
I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -6.520 eV.
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[C][N][C][=C][C][C][Branch1][N][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][=N]
445
HOMO-LUMO Gap
CN1C=CCC([C@H]2CCC(=O)N2C)=C1
I am interested in the HOMO-LUMO Gap of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 3.257 eV.
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[C][N][C][=C][C][C][Branch1][N][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][=N]
445
SCF Energy
CN1C=CCC([C@H]2CCC(=O)N2C)=C1
Please provide me with the SCF Energy value of this molecule. Determine the SCF Energy value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -1.667e+05 eV.
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[C][N][C][=C][C][C][Branch1][N][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][=N]
483
HOMO
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O[C@H]1C(=O)O)C(=N)N
Please provide the HOMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -5.649 eV.
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[H][/N][=C][Branch1][C][/N][N][Branch1][C][C][C][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][N][C@H1][C][=C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][C@H1][Ring1][=C][C][=Branch1][C][=O][O]
483
LUMO
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O[C@H]1C(=O)O)C(=N)N
Please provide me with the LUMO value of this molecule. Determine the LUMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -1.478 eV.
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[H][/N][=C][Branch1][C][/N][N][Branch1][C][C][C][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][N][C@H1][C][=C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][C@H1][Ring1][=C][C][=Branch1][C][=O][O]
483
HOMO-LUMO Gap
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O[C@H]1C(=O)O)C(=N)N
Could you give me the HOMO-LUMO Gap value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.172 eV.
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[H][/N][=C][Branch1][C][/N][N][Branch1][C][C][C][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][N][C@H1][C][=C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][C@H1][Ring1][=C][C][=Branch1][C][=O][O]
483
SCF Energy
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O[C@H]1C(=O)O)C(=N)N
Could you give me the SCF Energy value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -4.075e+05 eV.
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[H][/N][=C][Branch1][C][/N][N][Branch1][C][C][C][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][N][C@H1][C][=C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][C@H1][Ring1][=C][C][=Branch1][C][=O][O]
502
HOMO
Nc1nc(=O)c(N)c(N[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)[nH]1
What is the HOMO of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -5.214 eV.
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[N][C][=N][C][=Branch1][C][=O][C][Branch1][C][N][=C][Branch2][Ring1][=Branch2][N][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][N][Ring2][Ring1][=Branch1]
502
LUMO
Nc1nc(=O)c(N)c(N[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)[nH]1
What is the LUMO of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -0.210 eV.
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[N][C][=N][C][=Branch1][C][=O][C][Branch1][C][N][=C][Branch2][Ring1][=Branch2][N][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][N][Ring2][Ring1][=Branch1]
502
HOMO-LUMO Gap
Nc1nc(=O)c(N)c(N[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)[nH]1
I would like to know the HOMO-LUMO Gap of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 5.004 eV.
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[N][C][=N][C][=Branch1][C][=O][C][Branch1][C][N][=C][Branch2][Ring1][=Branch2][N][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][N][Ring2][Ring1][=Branch1]
502
SCF Energy
Nc1nc(=O)c(N)c(N[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)[nH]1
Please provide me with the SCF Energy value of this molecule. Determine the SCF Energy value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -4.271e+05 eV.
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[N][C][=N][C][=Branch1][C][=O][C][Branch1][C][N][=C][Branch2][Ring1][=Branch2][N][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][N][Ring2][Ring1][=Branch1]
506
HOMO
Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2
Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -6.044 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][=N][Ring1][N][N][Ring1][P]
506
LUMO
Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2
I would like to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -1.412 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][=N][Ring1][N][N][Ring1][P]
506
HOMO-LUMO Gap
Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2
Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.631 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][=N][Ring1][N][N][Ring1][P]
506
SCF Energy
Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2
I need to know the SCF Energy of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -2.518e+05 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][=N][Ring1][N][N][Ring1][P]
508
HOMO
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
I am interested in the HOMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -5.625 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=N][N][C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch2][N][Ring2][Ring1][#C]
508
LUMO
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
I would like to know the LUMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -1.505 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=N][N][C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch2][N][Ring2][Ring1][#C]
508
HOMO-LUMO Gap
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
I need to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.120 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=N][N][C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch2][N][Ring2][Ring1][#C]
508
SCF Energy
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
I would like to know the SCF Energy of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -4.276e+05 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=N][N][C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch2][N][Ring2][Ring1][#C]
511
HOMO
Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@H](O)COP(=O)(O)O)=N2
I would like to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -6.087 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring1][S][N][Ring2][Ring1][Branch1]
511
LUMO
Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@H](O)COP(=O)(O)O)=N2
I am interested in the LUMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -1.456 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring1][S][N][Ring2][Ring1][Branch1]
511
HOMO-LUMO Gap
Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@H](O)COP(=O)(O)O)=N2
What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.631 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring1][S][N][Ring2][Ring1][Branch1]
511
SCF Energy
Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@H](O)COP(=O)(O)O)=N2
Could you give me the SCF Energy value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -4.063e+05 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring1][S][N][Ring2][Ring1][Branch1]
513
HOMO
Nc1nc(=O)c2c([nH]1)NCC(CO[P@@](=O)(O)OP(=O)(O)O)=N2
I would like to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -6.117 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][C][Branch2][Ring1][Ring1][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring1][S][N][Ring2][Ring1][Branch1]
513
LUMO
Nc1nc(=O)c2c([nH]1)NCC(CO[P@@](=O)(O)OP(=O)(O)O)=N2
Please provide the LUMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -1.543 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][C][Branch2][Ring1][Ring1][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring1][S][N][Ring2][Ring1][Branch1]
513
HOMO-LUMO Gap
Nc1nc(=O)c2c([nH]1)NCC(CO[P@@](=O)(O)OP(=O)(O)O)=N2
I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.574 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][C][Branch2][Ring1][Ring1][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring1][S][N][Ring2][Ring1][Branch1]
513
SCF Energy
Nc1nc(=O)c2c([nH]1)NCC(CO[P@@](=O)(O)OP(=O)(O)O)=N2
What is the SCF Energy of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -4.985e+05 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][C][Branch2][Ring1][Ring1][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring1][S][N][Ring2][Ring1][Branch1]
518
HOMO
Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
I need to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -6.109 eV.
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[C][C][=C][Branch1][C][C][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring2][Ring1][=Branch1]
518
LUMO
Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
What is the LUMO of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -2.509 eV.
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[C][C][=C][Branch1][C][C][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring2][Ring1][=Branch1]
518
HOMO-LUMO Gap
Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
Please provide the HOMO-LUMO Gap value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 3.600 eV.
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[C][C][=C][Branch1][C][C][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring2][Ring1][=Branch1]
518
SCF Energy
Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
Please provide me with the SCF Energy value of this molecule. Determine the SCF Energy value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -3.202e+05 eV.
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[C][C][=C][Branch1][C][C][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring2][Ring1][=Branch1]
535
HOMO
O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O
I am interested in the HOMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -5.829 eV.
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[O][=C][Branch2][=Branch1][C][N][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][O][C][Ring2][Ring2][Ring2][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2]
535
LUMO
O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O
What is the LUMO of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -1.434 eV.
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[O][=C][Branch2][=Branch1][C][N][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][O][C][Ring2][Ring2][Ring2][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2]
535
HOMO-LUMO Gap
O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O
Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.395 eV.
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[O][=C][Branch2][=Branch1][C][N][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][O][C][Ring2][Ring2][Ring2][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2]
535
SCF Energy
O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O
I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -6.673e+05 eV.
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[O][=C][Branch2][=Branch1][C][N][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][O][C][Ring2][Ring2][Ring2][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2]
541
HOMO
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O
Please provide the HOMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -5.739 eV.
[ [ 188, 1643, 3166, 1100 ], [ 3656, 3118, 797, 3289 ], [ 763, 3928, 797, 3289 ], [ 763, 2331, 1167, 3289 ], [ 1528, 3898, 1908, 3289 ], [ 2714, 231, 2549, 3289 ], [ 2714, 1321, 1380, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 1701, 3289 ], [ 2714, 3840, 1702, 3197 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 4082, 459, 2549 ], [ 1738, 561, 1702, 3289 ], [ 1738, 561, 971, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 279, 4020, 3289 ], [ 763, 2331, 3448, 3289 ], [ 1528, 395, 3599, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 1604, 2557, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 2557, 3289 ], [ 763, 279, 2895, 3289 ], [ 2714, 2094, 138, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 1366, 1100 ] ]
[C][C@][C][C][C@H1][C][=C][Branch1][#Branch2][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O]
541
LUMO
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O
Please provide the LUMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -0.435 eV.
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[C][C@][C][C][C@H1][C][=C][Branch1][#Branch2][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O]
541
HOMO-LUMO Gap
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O
Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 5.303 eV.
[ [ 188, 1643, 3166, 1100 ], [ 3656, 3118, 797, 3289 ], [ 763, 3928, 797, 3289 ], [ 763, 2331, 1167, 3289 ], [ 1528, 3898, 1908, 3289 ], [ 2714, 231, 2549, 3289 ], [ 2714, 1321, 1380, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 1701, 3289 ], [ 2714, 3840, 1702, 3197 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 4082, 459, 2549 ], [ 1738, 561, 1702, 3289 ], [ 1738, 561, 971, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 279, 4020, 3289 ], [ 763, 2331, 3448, 3289 ], [ 1528, 395, 3599, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 1604, 2557, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 2557, 3289 ], [ 763, 279, 2895, 3289 ], [ 2714, 2094, 138, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 1366, 1100 ] ]
[C][C@][C][C][C@H1][C][=C][Branch1][#Branch2][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O]
541
SCF Energy
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O
Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -2.312e+05 eV.
[ [ 188, 1643, 3166, 1100 ], [ 3656, 3118, 797, 3289 ], [ 763, 3928, 797, 3289 ], [ 763, 2331, 1167, 3289 ], [ 1528, 3898, 1908, 3289 ], [ 2714, 231, 2549, 3289 ], [ 2714, 1321, 1380, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 1701, 3289 ], [ 2714, 3840, 1702, 3197 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 4082, 459, 2549 ], [ 1738, 561, 1702, 3289 ], [ 1738, 561, 971, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 279, 4020, 3289 ], [ 763, 2331, 3448, 3289 ], [ 1528, 395, 3599, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1528, 1604, 2557, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 2557, 3289 ], [ 763, 279, 2895, 3289 ], [ 2714, 2094, 138, 3289 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 1366, 1100 ] ]
[C][C@][C][C][C@H1][C][=C][Branch1][#Branch2][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O]
547
HOMO
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
I need to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -6.504 eV.
[ [ 188, 777, 318, 1951 ], [ 2714, 2578, 3116, 3195 ], [ 1738, 1308, 3591, 1916 ], [ 2714, 2223, 301, 255 ], [ 2714, 3364, 460, 255 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 1738, 1308, 1486, 255 ], [ 2714, 3951, 3116, 1425 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 777, 2754, 3975 ], [ 2926, 3647, 488, 905 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 3948, 3106, 3471, 905 ], [ 1513, 2768, 69, 905 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 26, 905 ], [ 1513, 3967, 3415, 905 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 714, 1174 ], [ 1513, 1506, 273, 2777 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 388, 4001, 706 ], [ 3948, 2954, 2110, 2777 ], [ 562, 2668, 488, 2777 ], [ 3108, 2821, 1290, 678 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 1691, 1290, 3355 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2078, 1381, 108 ], [ 2885, 2078, 3197, 2777 ], [ 2714, 3456, 1076, 905 ], [ 2609, 4052, 2272, 905 ], [ 2714, 2722, 3706, 905 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3169, 2777 ], [ 2793, 3795, 3644, 479 ], [ 2714, 3693, 3646, 1925 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2700, 6, 3972, 1426 ], [ 2714, 4, 1157, 255 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2609, 4052, 516, 255 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]
[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring2][Ring1][N]
547
LUMO
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
Please provide the LUMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -3.072 eV.
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[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring2][Ring1][N]
547
HOMO-LUMO Gap
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 3.431 eV.
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[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring2][Ring1][N]
547
SCF Energy
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
I need to know the SCF Energy of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -5.165e+05 eV.
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[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring2][Ring1][N]
548
HOMO
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -5.157 eV.
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[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Branch1][Branch1][N][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][=Branch2]
548
LUMO
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -0.887 eV.
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[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Branch1][Branch1][N][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][=Branch2]
548
HOMO-LUMO Gap
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
I need to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.269 eV.
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[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Branch1][Branch1][N][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][=Branch2]
548
SCF Energy
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
What is the SCF Energy of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -5.168e+05 eV.
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[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Branch1][Branch1][N][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][=Branch2]
638
HOMO
O=C1O[C@@H]([C@@H](O)CO)C(=O)C1=O
Please provide me with the HOMO value of this molecule. Determine the HOMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -6.920 eV.
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[O][=C][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][=O]
638
LUMO
O=C1O[C@@H]([C@@H](O)CO)C(=O)C1=O
I would like to know the LUMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -3.698 eV.
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[O][=C][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][=O]
638
HOMO-LUMO Gap
O=C1O[C@@H]([C@@H](O)CO)C(=O)C1=O
What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 3.222 eV.
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[O][=C][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][=O]
638
SCF Energy
O=C1O[C@@H]([C@@H](O)CO)C(=O)C1=O
I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -1.860e+05 eV.
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[O][=C][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][=O]
640
HOMO
O=C1C=C2N[C@@H](C(=O)O)C=C2CC1=O
I am interested in the HOMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -6.514 eV.
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[O][=C][C][=C][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][Branch2][C][C][Ring1][N][=O]
640
LUMO
O=C1C=C2N[C@@H](C(=O)O)C=C2CC1=O
Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -2.501 eV.
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[O][=C][C][=C][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][Branch2][C][C][Ring1][N][=O]
640
HOMO-LUMO Gap
O=C1C=C2N[C@@H](C(=O)O)C=C2CC1=O
I am interested in the HOMO-LUMO Gap of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.014 eV.
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[O][=C][C][=C][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][Branch2][C][C][Ring1][N][=O]
640
SCF Energy
O=C1C=C2N[C@@H](C(=O)O)C=C2CC1=O
I would like to know the SCF Energy of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -1.912e+05 eV.
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[O][=C][C][=C][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][Branch2][C][C][Ring1][N][=O]
658
HOMO
CC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3
Could you give me the HOMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -5.842 eV.
[ [ 188, 1036, 3454, 1799 ], [ 2521, 3110, 3454, 2586 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 4047, 1799 ], [ 31, 3519, 528, 97 ], [ 3948, 1305, 9, 2693 ], [ 3948, 559, 36, 903 ], [ 1513, 3366, 2285, 903 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 659, 903 ], [ 1528, 1809, 1408, 1360 ], [ 763, 2331, 3254, 4090 ], [ 763, 3928, 2878, 4090 ], [ 3656, 3535, 3840, 4090 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 2639, 767 ], [ 2714, 2209, 3934, 482 ], [ 2714, 2209, 338, 4090 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 279, 2284, 1360 ], [ 763, 3928, 1970, 1360 ], [ 3656, 1635, 3648, 1360 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 340, 903 ], [ 3656, 1379, 277, 767 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 600, 2493 ], [ 763, 3928, 3460, 2493 ], [ 763, 2331, 292, 273 ], [ 1528, 4003, 292, 394 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3736, 394 ], [ 3656, 1592, 3263, 273 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3823, 394 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3263, 394 ], [ 1528, 1891, 2602, 2493 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 3295, 2493 ], [ 763, 279, 1214, 767 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]
[C][C][Branch1][C][C][=C][C][C][C@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@@][Ring1][#Branch2][Ring1][#Branch1][C][C@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C]
658
LUMO
CC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3
Please provide the LUMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is 0.931 eV.
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[C][C][Branch1][C][C][=C][C][C][C@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@@][Ring1][#Branch2][Ring1][#Branch1][C][C@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C]
658
HOMO-LUMO Gap
CC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3
Please provide me with the HOMO-LUMO Gap value of this molecule. Determine the HOMO-LUMO Gap value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 6.773 eV.
[ [ 188, 1036, 3454, 1799 ], [ 2521, 3110, 3454, 2586 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 4047, 1799 ], [ 31, 3519, 528, 97 ], [ 3948, 1305, 9, 2693 ], [ 3948, 559, 36, 903 ], [ 1513, 3366, 2285, 903 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 659, 903 ], [ 1528, 1809, 1408, 1360 ], [ 763, 2331, 3254, 4090 ], [ 763, 3928, 2878, 4090 ], [ 3656, 3535, 3840, 4090 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 2639, 767 ], [ 2714, 2209, 3934, 482 ], [ 2714, 2209, 338, 4090 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 279, 2284, 1360 ], [ 763, 3928, 1970, 1360 ], [ 3656, 1635, 3648, 1360 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 340, 903 ], [ 3656, 1379, 277, 767 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 600, 2493 ], [ 763, 3928, 3460, 2493 ], [ 763, 2331, 292, 273 ], [ 1528, 4003, 292, 394 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3736, 394 ], [ 3656, 1592, 3263, 273 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3823, 394 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3263, 394 ], [ 1528, 1891, 2602, 2493 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 3295, 2493 ], [ 763, 279, 1214, 767 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]
[C][C][Branch1][C][C][=C][C][C][C@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@@][Ring1][#Branch2][Ring1][#Branch1][C][C@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C]
658
SCF Energy
CC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3
I would like to know the SCF Energy of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -3.397e+05 eV.
[ [ 188, 1036, 3454, 1799 ], [ 2521, 3110, 3454, 2586 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1036, 4047, 1799 ], [ 31, 3519, 528, 97 ], [ 3948, 1305, 9, 2693 ], [ 3948, 559, 36, 903 ], [ 1513, 3366, 2285, 903 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 3384, 659, 903 ], [ 1528, 1809, 1408, 1360 ], [ 763, 2331, 3254, 4090 ], [ 763, 3928, 2878, 4090 ], [ 3656, 3535, 3840, 4090 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 2639, 767 ], [ 2714, 2209, 3934, 482 ], [ 2714, 2209, 338, 4090 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 279, 2284, 1360 ], [ 763, 3928, 1970, 1360 ], [ 3656, 1635, 3648, 1360 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 340, 903 ], [ 3656, 1379, 277, 767 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 600, 2493 ], [ 763, 3928, 3460, 2493 ], [ 763, 2331, 292, 273 ], [ 1528, 4003, 292, 394 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 2885, 2595, 3736, 394 ], [ 3656, 1592, 3263, 273 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3823, 394 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 188, 1643, 3263, 394 ], [ 1528, 1891, 2602, 2493 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 763, 2331, 3295, 2493 ], [ 763, 279, 1214, 767 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]
[C][C][Branch1][C][C][=C][C][C][C@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@@][Ring1][#Branch2][Ring1][#Branch1][C][C@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C]
660
HOMO
O=CCCC[C@H]1O[C@H]1/C=C/C=C1\C=CCC=CC1
I would like to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -5.440 eV.
[ [ 2700, 2739, 3820, 1498 ], [ 31, 2799, 3820, 1498 ], [ 3948, 1305, 2338, 2086 ], [ 3948, 3906, 3267, 1612 ], [ 3948, 3791, 1956, 1457 ], [ 1528, 1674, 3550, 3360 ], [ 3542, 2570, 3550, 3360 ], [ 1528, 3108, 2675, 2959 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 1039, 3816, 2959 ], [ 31, 2610, 202, 3685 ], [ 31, 1743, 537, 2430 ], [ 2714, 1698, 2438, 1036 ], [ 1738, 2831, 2438, 1036 ], [ 1738, 3602, 454, 1638 ], [ 763, 150, 454, 834 ], [ 1738, 3602, 454, 834 ], [ 1738, 3602, 454, 1638 ], [ 763, 1769, 3134, 1036 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]
[O][=C][C][C][C][C@H1][O][C@H1][Ring1][Ring1][/C][=C][/C][=C][\C][=C][C][C][=C][C][Ring1][#Branch1]
660
LUMO
O=CCCC[C@H]1O[C@H]1/C=C/C=C1\C=CCC=CC1
Please provide me with the LUMO value of this molecule. Determine the LUMO value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -1.246 eV.
[ [ 2700, 2739, 3820, 1498 ], [ 31, 2799, 3820, 1498 ], [ 3948, 1305, 2338, 2086 ], [ 3948, 3906, 3267, 1612 ], [ 3948, 3791, 1956, 1457 ], [ 1528, 1674, 3550, 3360 ], [ 3542, 2570, 3550, 3360 ], [ 1528, 3108, 2675, 2959 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 1039, 3816, 2959 ], [ 31, 2610, 202, 3685 ], [ 31, 1743, 537, 2430 ], [ 2714, 1698, 2438, 1036 ], [ 1738, 2831, 2438, 1036 ], [ 1738, 3602, 454, 1638 ], [ 763, 150, 454, 834 ], [ 1738, 3602, 454, 834 ], [ 1738, 3602, 454, 1638 ], [ 763, 1769, 3134, 1036 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]
[O][=C][C][C][C][C@H1][O][C@H1][Ring1][Ring1][/C][=C][/C][=C][\C][=C][C][C][=C][C][Ring1][#Branch1]
660
HOMO-LUMO Gap
O=CCCC[C@H]1O[C@H]1/C=C/C=C1\C=CCC=CC1
I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.193 eV.
[ [ 2700, 2739, 3820, 1498 ], [ 31, 2799, 3820, 1498 ], [ 3948, 1305, 2338, 2086 ], [ 3948, 3906, 3267, 1612 ], [ 3948, 3791, 1956, 1457 ], [ 1528, 1674, 3550, 3360 ], [ 3542, 2570, 3550, 3360 ], [ 1528, 3108, 2675, 2959 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ], [ 31, 1039, 3816, 2959 ], [ 31, 2610, 202, 3685 ], [ 31, 1743, 537, 2430 ], [ 2714, 1698, 2438, 1036 ], [ 1738, 2831, 2438, 1036 ], [ 1738, 3602, 454, 1638 ], [ 763, 150, 454, 834 ], [ 1738, 3602, 454, 834 ], [ 1738, 3602, 454, 1638 ], [ 763, 1769, 3134, 1036 ], [ -1, -1, -1, -1 ], [ -1, -1, -1, -1 ] ]
[O][=C][C][C][C][C@H1][O][C@H1][Ring1][Ring1][/C][=C][/C][=C][\C][=C][C][C][=C][C][Ring1][#Branch1]
660
SCF Energy
O=CCCC[C@H]1O[C@H]1/C=C/C=C1\C=CCC=CC1
Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -2.101e+05 eV.
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[O][=C][C][C][C][C@H1][O][C@H1][Ring1][Ring1][/C][=C][/C][=C][\C][=C][C][C][=C][C][Ring1][#Branch1]
668
HOMO
OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
I am interested in the HOMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -6.582 eV.
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[O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
668
LUMO
OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
I am interested in the LUMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is 1.037 eV.
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[O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
668
HOMO-LUMO Gap
OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 7.619 eV.
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[O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
668
SCF Energy
OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Please provide me with the SCF Energy value of this molecule. Determine the SCF Energy value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -3.532e+05 eV.
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[O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
676
HOMO
Nc1nc(=O)c2c([nH]1)NC[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21
I would like to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -5.151 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]
676
LUMO
Nc1nc(=O)c2c([nH]1)NC[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21
Could you give me the LUMO value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -0.707 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]
676
HOMO-LUMO Gap
Nc1nc(=O)c2c([nH]1)NC[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21
I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.444 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]
676
SCF Energy
Nc1nc(=O)c2c([nH]1)NC[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21
Please provide the SCF Energy value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -4.383e+05 eV.
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[N][C][=N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][N][C][C@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1][N][Ring2][Ring1][S]
681
HOMO
O=C(O)c1ccccc1N[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
I would like to know the HOMO of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -5.880 eV.
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[O][=C][Branch1][C][O][C][=C][Branch2][Ring1][=Branch2][N][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][=C][Ring2][Ring1][Ring2]
681
LUMO
O=C(O)c1ccccc1N[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
What is the LUMO of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -1.230 eV.
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[O][=C][Branch1][C][O][C][=C][Branch2][Ring1][=Branch2][N][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][=C][Ring2][Ring1][Ring2]
681
HOMO-LUMO Gap
O=C(O)c1ccccc1N[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
Could you give me the HOMO-LUMO Gap value of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.650 eV.
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[O][=C][Branch1][C][O][C][=C][Branch2][Ring1][=Branch2][N][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][=C][Ring2][Ring1][Ring2]
681
SCF Energy
O=C(O)c1ccccc1N[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
I would like to know the SCF Energy of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -4.191e+05 eV.
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[O][=C][Branch1][C][O][C][=C][Branch2][Ring1][=Branch2][N][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][=C][Ring2][Ring1][Ring2]
704
HOMO
CN1CNc2nc[nH]c2[C@@H]1N
I am interested in the HOMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -4.895 eV.
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[C][N][C][N][C][=C][Branch1][=Branch1][N][C][=N][Ring1][Branch1][C@@H1][Ring1][=Branch2][N]
704
LUMO
CN1CNc2nc[nH]c2[C@@H]1N
What is the LUMO of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is 0.868 eV.
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[C][N][C][N][C][=C][Branch1][=Branch1][N][C][=N][Ring1][Branch1][C@@H1][Ring1][=Branch2][N]
704
HOMO-LUMO Gap
CN1CNc2nc[nH]c2[C@@H]1N
What is the HOMO-LUMO Gap of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 5.763 eV.
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[C][N][C][N][C][=C][Branch1][=Branch1][N][C][=N][Ring1][Branch1][C@@H1][Ring1][=Branch2][N]
704
SCF Energy
CN1CNc2nc[nH]c2[C@@H]1N
Please provide me with the SCF Energy value of this molecule. Determine the SCF Energy value of this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -1.385e+05 eV.
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[C][N][C][N][C][=C][Branch1][=Branch1][N][C][=N][Ring1][Branch1][C@@H1][Ring1][=Branch2][N]
717
HOMO
NC(=O)C1=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)C=CC1
I would like to know the HOMO of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -10.561 eV.
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[N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][Ring2][Ring1][Ring1]
717
LUMO
NC(=O)C1=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)C=CC1
I am interested in the LUMO of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -6.090 eV.
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[N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][Ring2][Ring1][Ring1]
717
HOMO-LUMO Gap
NC(=O)C1=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)C=CC1
I need to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.471 eV.
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[N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][Ring2][Ring1][Ring1]
717
SCF Energy
NC(=O)C1=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)C=CC1
I would like to know the SCF Energy of this molecule, can you provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -4.031e+05 eV.
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[N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][Ring2][Ring1][Ring1]
719
HOMO
O=C(O)C1=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)C=CC1
What is the HOMO of this molecule? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO for the input molecule is -10.593 eV.
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[O][=C][Branch1][C][O][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][Ring2][Ring1][Ring1]
719
LUMO
O=C(O)C1=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)C=CC1
Please provide the LUMO value for this molecule. If uncertain, provide an estimate. Respond with the numerical value only.
The LUMO for the input molecule is -6.460 eV.
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[O][=C][Branch1][C][O][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][Ring2][Ring1][Ring1]
719
HOMO-LUMO Gap
O=C(O)C1=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)C=CC1
I would like to know the HOMO-LUMO Gap of this molecule, could you please provide it? If uncertain, provide an estimate. Respond with the numerical value only.
The HOMO-LUMO Gap for the input molecule is 4.133 eV.
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[O][=C][Branch1][C][O][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][Ring2][Ring1][Ring1]
719
SCF Energy
O=C(O)C1=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)C=CC1
I am interested in the SCF Energy of this molecule, could you tell me what it is? If uncertain, provide an estimate. Respond with the numerical value only.
The SCF Energy for the input molecule is -4.085e+05 eV.
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[O][=C][Branch1][C][O][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C][=C][C][Ring2][Ring1][Ring1]