Table 5. DFT-derived first-order electric susceptibilities [χ⁽¹⁾, dimensionless], diagonalized dielectric tensor elements (ɛ, dimensionless^†) and second-order electric susceptibilities [χ⁽²⁾, atomic units^‡] for bulk CaDGalBr, CaDGalI, sucrose and 2-de­oxy-β-D-galactose (DGal), all in space group P2₁ .

	CaDGalBr	CaDGalI	Sucrose§	DGal
χ xx (1)	1.0553	1.0263	1.1622	1.1580
χ xz (1)	0.01	0.0306	−0.0435	−0.0563
χ yy (1)	1.0901	1.1064	1.2136	1.2302
χ zz (1)	1.0078	1.0893	1.1750	1.1576
ɛ11	2.0573	2.0138	2.1247	2.2141
ɛ22	2.0901	2.1064	2.2136	2.2302
ɛ33	2.0057	2.1017	2.2125	2.1015
χ xxy (2)	−0.0664	0.2583	0.1447	−0.1493
χ xyz (2)	0.1552	0.1050	−0.0013	−0.1954
χ yyy (2)	0.2424	0.3996	0.2885	−0.4466
χ yzz (2)	0.2434	0.6075	0.2048	−0.0472

^†Diagonal elements of the dielectric tensor, ɛ, in the principal axes system.

^‡Second-order susceptibilities can be expressed in other conventions through the usual conversion factors. Frequent alternative expressions of the second-order tensor components as β _ijk or d_ijk quantities (always in atomic units) are β _ijk = (Vχ _ijk )/2π, V being the unit-cell volume in cubic bohr, and d_ijk = χ _ijk /2. Conversion to the MKS system in terms of reciprocal electric field units can be accomplished according to d_ijk (MKS) = d_ijk (a.u.)/0.514220632 pm V⁻¹. See also https://physics.nist.gov/cuu/Constants/index.html.

^§DFT estimates for sucrose at the same level of theory employed in this work have been taken from Marabello et al. (2019b ▸).