Table 2.

Calculated properties at the B3LYP/daDZ, SCAN0/daDZ, and B3LYP/daTZ levels.

No.	Properties	Description
01	Tag	“Properties” string
02	α iso	isotropic polarizability (see Eq. (1))
03	α aniso	anisotropic polarizability (see Eq. (2))
04–09	α	polarizability tensora
10–12	μ	dipole momentb
13–18	Q	quadrupole momentc
19	$E_{\mathrm{tot}}^{\mathrm{DFT}}$	DFT total energy
20	${ϵ}_{\mathrm{HOMO}}$	HOMO energy
21	${ϵ}_{\mathrm{LUMO}}$	LUMO energy

All properties are in atomic units and are provided on the “comment line” (i.e., the second line) of a standard xyz file.

^a04–09: α_xx, α_yy, α_zz, α_xy, α_xz, α_yz.

^b10–12: μ_x, μ_y, μ_z.

^c13–18: Q_xx, Q_yy, Q_zz, Q_xy, Q_xz, Q_yz.