. 2021 Dec 27;61(2):830–846. doi: 10.1021/acs.inorgchem.1c02412

Table 1. XAS Main Lines (in eV) from 4c-DR-TDDFT (PBE0) Calculations Using Different Basis Sets^a.

		VDZ/VDZ	VDZ/aVDZ	VTZ/VTZ	VTZ/aVTZ
VOCl₃	L₃	507.5	507.4	507.5	507.4
	L₂	514.2	514.2	514.2	514.3
CrO₂Cl₂	L₃	571.4	571.4	571.5	571.6
	L₂	579.5	579.5	579.5	579.5
MoS₄^2–	L₃	2489.4	2489.3	2489.3	2489.3
	L₂	2595.9	2595.9	2596.0	2595.9
	M₅	225.5	225.4	225.4	225.4
	M₄	228.8	228.7	228.7	228.7
PdCl₆^2–	L₃	3138.2	3138.2	3138.2	3138.2
	L₂	3297.4	3297.4	3297.6	3297.6
WCl₆	L₃	10139.9	10139.9	10139.8	10139.8
	L₂	11492.7	11492.7	11492.7	11492.7
ReO₄^–	L₃	10472.0	10472.0	10472.0	10472.0
	L₂	11912.0	11911.9	11912.0	11912.0
UO₂(NO₃)₂	M₅	3515.3	3515.3	3515.3	3515.3
	M₄	3693.2	3693.2	3693.2	3693.2

Basis set notation is defined in Section 4.1.2.

Table 1. XAS Main Lines (in eV) from 4c-DR-TDDFT (PBE0) Calculations Using Different Basis Setsa.