Table 3 Task grouping of 12 molecular properties in the QM9 dataset
Task Group | Property | Unit | Property descripition | Group descripition |
|---|---|---|---|---|
A | α | \({{\rm{a}}}_{0}^{3}\) | Isotropic polarizability | Polarizability and Heat Capacity Properties |
Cv | \(\frac{{\rm{cal}}}{{\rm{molK}}}\) | Heat capacity at 298 K | ||
B | u0 | eV | Atomization energy at 0 K | Thermochemical Properties |
u298 | eV | Atomization energy at 298 K | ||
h298 | eV | Atomization enthalpy at 298 K | ||
g298 | eV | Atomization Free energy at 298 K | ||
C | ϵLUMO | eV | LUMO energy | Frontier Orbital Energies and Energy Gap |
ϵHOMO | eV | HOMO energy | ||
∆ϵ | eV | HOMO-LUMO gap | ||
D | μ | D | Dipole moment | Independent Properties |
R2 | \({{\rm{a}}}_{0}^{3}\) | Electronic spatial extent | ||
ZPVE | eV | Zero-point vibrational energy |
