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

Table 3

The correlation of the values of energy and thermodynamics properties at MP2/SBKJC VDZ with other computational methods.

MP2-ECP	PBE	B3LYP	CCSD
Ru-L-dist	1.00	1.00	1.00
Energy	1.00	1.00	1.00
Zero energy	1.00	1.00	1.00
Thermal energy	1.00	1.00	1.00
Enthalpy	1.00	1.00	1.00
Gibbs-free	1.00	1.00	1.00
CV	0.99	0.97	0.95
Entropy	0.98	0.95	0.92