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Update README.md
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README.md
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@@ -3,7 +3,7 @@ license:
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- cc-by-4.0
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license_link: https://creativecommons.org/licenses/by/4.0
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tags:
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- energy
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- dipole-moments
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- quantum-chemistry
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@@ -200,13 +200,13 @@ An example of a data instance is as follows:
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| state | Electronic state |
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| pubchem-inchi | InChI extracted from PubChem Compound entry |
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| pubchem-charge | Molecular charge extracted from PubChem Compound entry |
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| pubchem-version | PubChem Compound
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| name | Name of the input file used for the B3LYP/6-31G*//PM6 calculation |
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| coordinates | Cartesian coordinates of the molecular geometry optimized with PM6 method in Angstroem |
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| atomic-numbers | An array of atomic numbers |
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| atom-count | Number of atoms in the molecule |
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| heavy-atom-count | Number of heavy atoms in the molecule |
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| core-electrons |
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| bond-order | Bond order |
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| connection-indices | Connection indices between atoms |
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| formula | Chemical formula |
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@@ -221,7 +221,7 @@ An example of a data instance is as follows:
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| energy-alpha-homo | Energy of the highest-occupied molecular orbital (HOMO) of alpha spin symmetry |
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| energy-alpha-lumo | Energy of the lowest-unoccupied molecular orbital (LUMO) of alpha spin symmetry |
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| total-energy | Total electronic energy of the molecule calculated at the B3LYP/6-31G* level of theory |
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| homos | 1D index array of the highest occupied molecular orbital (
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| orbital-energies | 1D array of orbital energies in hartree with one (two) member(s) for the (un)restricted wavefunction |
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| mo-count | Number of molecular orbitals |
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| basis-count | Number of basis functions |
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- cc-by-4.0
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license_link: https://creativecommons.org/licenses/by/4.0
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tags:
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- homo-lumo-gaps
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- energy
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- dipole-moments
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- quantum-chemistry
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| 200 |
| state | Electronic state |
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| 201 |
| pubchem-inchi | InChI extracted from PubChem Compound entry |
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| pubchem-charge | Molecular charge extracted from PubChem Compound entry |
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| pubchem-version | PubChem Compound database version |
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| name | Name of the input file used for the B3LYP/6-31G*//PM6 calculation |
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| coordinates | Cartesian coordinates of the molecular geometry optimized with PM6 method in Angstroem |
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| atomic-numbers | An array of atomic numbers |
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| atom-count | Number of atoms in the molecule |
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| heavy-atom-count | Number of heavy atoms in the molecule |
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| core-electrons | Number of core electrons in each atom's pseudopotentials |
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| bond-order | Bond order |
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| connection-indices | Connection indices between atoms |
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| formula | Chemical formula |
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| energy-alpha-homo | Energy of the highest-occupied molecular orbital (HOMO) of alpha spin symmetry |
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| energy-alpha-lumo | Energy of the lowest-unoccupied molecular orbital (LUMO) of alpha spin symmetry |
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| 223 |
| total-energy | Total electronic energy of the molecule calculated at the B3LYP/6-31G* level of theory |
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| 224 |
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| homos | 1D index array of the highest occupied molecular orbital (HOMO) with one (two) element(s) for the (un)restricted wavefunctions |
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| 225 |
| orbital-energies | 1D array of orbital energies in hartree with one (two) member(s) for the (un)restricted wavefunction |
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| 226 |
| mo-count | Number of molecular orbitals |
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| 227 |
| basis-count | Number of basis functions |
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