. Author manuscript; available in PMC: 2018 Sep 12.

Published in final edited form as: Dalton Trans. 2017 Sep 12;46(35):11925–11941. doi: 10.1039/c7dt02194a

Table 5.

Results summary of the theoretical determination by quantum chemical theory calculations of the g-tensor compared with experimental data.

Method	g_x	g_y	g_z	Details
EXP. (94 K)	1.31	1.44	2.44	Me₂SO
EXP. (12 K)	1.37	1.45	2.50	H₂O/ethylene glycol 5:1 v/v

ZORA/BLYP	2.056	3.649	5.087	in vacuo
	2.030	4.731	5.507	COSMO(Me₂SO)

ZORA/B3LYP	2.041	4.428	5.094	in vacuo
	2.021	4.908	7.258	COSMO(Me₂SO)

ZORA/CASSCF	1.665	1.780	3.090	in vacuo
	1.594	1.702	3.188	COSMO(Me₂SO)

DKS/B3LYP	0.729	2.002	2.536	in vacuo
	1.262	1.797	2.471	COSMO(Me₂SO)