Table 2.
Dataframe structure of all three dataframes df_62 k, df_31 k and df_5 k.
| No. | Column name | Unit | Method | Dataframes | Description |
|---|---|---|---|---|---|
| 1 | refcode_csd | — | — | 62 k, 31 k, 5 k | CSD reference code, unique identifier for the crystal from which the molecule was extracted |
| 2 | canonical_smiles | — | Open Babel | 62 k, 31 k, 5 k | Molecular string representations derived from DFT PBE + vdW relaxed geometries. |
| 3 | inchi | — | Open Babel | 62 k, 31 k, 5 k | |
| 4 | number_of_atoms | — | — | 62 k, 31 k, 5 k | Number of atoms in the molecule |
| 5 | xyz_pbe_relaxed | Å | PBE + vdW (vacuum) | 62 k, 31 k, 5 k | String in XYZ-file format of DFT PBE + vdW relaxed geometry. Line 1 contains the number of atoms. Line 2 is empty. The remaining lines contain atomic type and coordinate (x, y, z). |
| 6 | energies_occ_pbe | eV | PBE + vdW (vacuum) | 62 k, 31 k, 5 k | List of eigenvalues of occupied molecular Kohn-Sham orbitals. Given in ascending order, the last value is the HOMO energy. |
| 7 | energies_occ_pbe0_vac_tier2 | eV | PBE0 (vacuum) | 62 k, 31 k, 5 k | |
| 8 | energies_occ_pbe0_water | eV | PBE0 (water) | 31 k, 5 k | |
| 9 | energies_occ_pbe0_vac_tzvp | eV | PBE0 (vacuum) | 5 k | |
| 10 | energies_occ_pbe0_vac_qzvp | eV | PBE0 (vacuum) | 5 k | |
| 11 | energies_occ_gw_tzvp | eV | G0W0@PBE0 (vacuum) | 5 k | |
| 12 | energies_occ_gw_qzvp | eV | G0W0@PBE0 (vacuum) | 5 k | |
| 13 | cbs_occ_gw | eV | G0W0@PBE0 (vacuum) | 5 k | List of CBS energies of occupied states computed from G0W0@PBE0 TZVP and QZVP energies from 10 and 11. Same order as lists described above. |
| 14 | energies_unocc_pbe | eV | PBE + vdW (vacuum) | 62 k, 31 k, 5 k | List of eigenvalues of virtual (unoccupied) molecular Kohn-Sham orbitals. Given in ascending order, the first value is the LUMO energy. Only virtual states below the vacuum level (i.e. with negative eigenvalue) are listed. If the LUMO energy is positive, only the LUMO energy is listed. If 20 has more negative eigenvalues than 19, we also include positive eigenvalues in 19 so that both lists in 19 and 20 have equal length. |
| 15 | energies_unocc_pbe0_vac_tier2 | eV | PBE0 (vacuum) | 62 k, 31 k, 5 k | |
| 16 | energies_unocc_pbe0_water | eV | PBE0 (water) | 31 k, 5 k | |
| 17 | energies_unocc_pbe0_vac_tzvp | eV | PBE0 (vacuum) | 5 k | |
| 18 | energies_unocc_pbe0_vac_qzvp | eV | PBE0 (vacuum) | 5 k | |
| 19 | energies_unocc_gw_tzvp | eV | G0W0@PBE0 (vacuum) | 5 k | |
| 20 | energies_unocc_gw_qzvp | eV | G0W0@PBE0 (vacuum) | 5 k | |
| 21 | cbs_unocc_gw | eV | G0W0@PBE0 (vacuum) | 5 k | List of CBS energies of unoccupied states computed from G0W0@PBE0 TZVP and QZVP energies from 19 and 20. Same order as lists described above. |
| 22 | total_energy_pbe | eV | PBE + vdW (vacuum) | 62 k, 31 k, 5 k | Total energy of the DFT calculations. Note, for consistency with 22, 23 and 24 also include the vdW contribution to the total energy. 25 and 26 do not include it. |
| 23 | total_energy_pbe0_vac_tier2 | eV | PBE0 (vacuum) | 62 k, 31 k, 5 k | |
| 24 | total_energy_pbe0_water | eV | PBE0 (water) | 31 k, 5 k | |
| 25 | total_energy_pbe0_vac_tzvp | eV | PBE0 (vacuum) | 5 k | |
| 26 | total_energy_pbe0_vac_qzvp | eV | PBE0 (vacuum) | 5 k | |
| 27 | hirshfeld_pbe | qe | PBE + vdW (vacuum) | 62 k, 31 k, 5 k | List of Hirshfeld partial charges on atoms. Same order as atoms in xyz_pbe_relaxed. |
| 28 | hirshfeld_pbe0_vac_tier2 | qe | PBE0 (vacuum) | 62 k, 31 k, 5 k | |
| 29 | hirshfeld_pbe0_water | qe | PBE0 (water) | 31 k, 5 k |
Columns 1 to 3 contain molecular identifiers. Columns 5 to 29 contain molecular properties computed at respective level of theory. All mentioned energies are given in eV.