Table 2 The fundamental and calculated information extracted from both ground-state and excited-state quantum chemistry calculations.
From: Quantum Chemistry Dataset with Ground- and Excited-state Properties of 450 Kilo Molecules
No. | Source | Key in HDF5 | Description |
|---|---|---|---|
1 | GS | labels | Atomic labels. |
2 | GS | coords | Optimized Cartesian coordinates. |
3 | GS | Etot | Total energy. |
4 | GS | e_homo_lumo | HOMO and LUMO Energies. |
5 | GS | polarizability | Isotropic polarizability. |
6 | GS | dipole | Dipole moment. |
7 | GS | quadrupole | Quadrupole moment. |
8 | GS | zpve | Zero-point vibrational energy. |
9 | GS | rot_constants | Rotational constant. |
10 | GS | elec_spatial_ext | Electronic spatial extent. |
11 | GS | thermal | Thermal properties at 298.15 K. |
12 | GS | freqs | Harmonic vibrational frequencies. |
13 | GS | mulliken | Mulliken charges. |
14 | GS | cv | Heat capacity at 298.15 K. |
1 | ES | Etot | Ground-state energy. |
2 | ES | e_homo_lumo | HOMO and LUMO Energies |
3 | ES | dipole | Dipole moment. |
4 | ES | quadrupole | Quadrupole moment. |
5 | ES | rot_constants | Rotational constant. |
6 | ES | elec_spatial_ext | Electronic spatial extent |
7 | ES | mulliken | Mulliken charges. |
8 | ES | transition_electric_DM | Transition electric dipole moments. |
9 | ES | transition_velocity_DM | Transition velocity dipole moments. |
10 | ES | transition_magnetic_DM | Transition magnetic dipole moments. |
11 | ES | transition_velocity_QM | Transition velocity quadrupole moments. |
12 | ES | OrbNum_HomoLumo | Orbital numbers of HOMO and LUMO. |
13 | ES | Info_of_AllExcitedStates | Electronic characters of 10 singlet and 10 triplet excited states. |
