Table 1. 12 DFT properties in FD25-GMC datasets

name	Property name	unit	Divide unit
E	Total energy (E)	kcal/mol	0.5kcal/1.0kcal
H	ΔEnthalpy (H) =H-E	kcal/mol	0.2kcal
G	ΔFree energy (G)=G-E	kcal/mol	0.2kcal
V	Molecular Volume	Bohr3/mol	4.0Bohr3/mol
Polar3	Isotropic polarizability (α)	au	au
dPolar6	Dynamic Isotropic polarizability (dα)	au	au
HOMO	HOMO=E(HOMO)	kcal/mol	0.5kcal/1.0kcal
HOMO-1	ΔHOMO-1=E(HOMO-1)-E(HOMO)	kcal/mol	0.5kcal/1.0kcal
LUMO	LUMO=E(LUMO)	kcal/mol	0.5kcal/1.0kcal
LUMO-1	ΔLUMO+1=E(LUMO+1)-E(LUMO)	kcal/mol	0.5kcal/1.0kcal
Solvent	Solvation Energy (Esolv,water)	kcal/mol	0.2kcal
SMDE	Non-Electrostatic Solvation Energy (SMDE)	kcal/mol	0.2kcal

E(GPT)=E(M062X)-[-0.55292*N_H-38.18872*N_C-54.73796*N_N-75.12224*N_O-99.69628*N_F ]
V(GPT)=Volume(M062X)-[32.2925*N_H+90.6002*N_C+82.5135*N_N+71.2775*N_O+62.2999*N_F ]
α=(1/3)(α_xx+α_yy+α_zz)
dα=sqrt[(α_xx-α_yy)^2+(α_xx-α_yy)^2+(α_xx-α_yy)^2+6(α_xy^2+α_xz^2+α_yz^2)/2]