Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods

Table 8

Correlation of -coupling within the methods.

	PBE/DGDZVP	PBE/SBKJC VDZ	B3LYP/DGDZVP	B3LYP/SBKJC VDZ
PBE-dv	1.00	0.58	0.74	0.37
PBE-ECP	0.58	1.00	0.42	0.73
B3LYP-dv	0.74	0.42	1.00	0.72
B3LYP-ECP	0.37	0.73	0.72	1.00