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

Table 2

The bond distances and thermodynamic properties using MP2/ECP method and the differences using other methods (energies in KJ/Mol).

Method/bonds	Distance	Energy	Zero energy	Thermal energy	Enthalpy	Gibbs-free	CV KJ/Mol-K	KJ/Mol-K
Ru-C-MP2-ECP	1.9485
Ru-N-MP2-ECP	1.8342
Ru-O-MP2-ECP	1.8501
Ru-Cl-MP2-ECP	2.1711
Ru-P-MP2-ECP	2.3969
Ru-S-MP2-ECP	2.2157
Difference of the other methods from MP2/SBKJC VDZ
Ru-C-PBE-ECP	0.0024
Ru-N-PBE-ECP	0.0120
Ru-O-PBE-ECP	0.0243
Ru-Cl-PBE-ECP	0.3088
Ru-P-PBE-ECP	0.0219
Ru-S-PBE-ECP	0.0074
Ru-C-B3LYP-ECP	0.0159
Ru-N-B3LYP-ECP	0.0047
Ru-O-B3LYP-ECP	0.0144
Ru-Cl-B3LYP-ECP	0.0392
Ru-P-B3LYP-ECP	0.0398
Ru-S-B3LYP-ECP	0.0125
Ru-C-CCSD-ECP	0.0316
Ru-N-CCSD-ECP	0.0436
Ru-O-CCSD-ECP	0.0109
Ru-Cl-CCSD-ECP	0.0368
Ru-P-CCSD-ECP	0.0512
Ru-S-CCSD-ECP	0.0211