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

Table 5

The energy, shielding tensors, and -coupling values using MP2/acc method and the differences using other computational methods (the energy values in Hartree).

	Energy	HOMO	LUMO	Ru-Iso	Ru-Aniso	X-Iso	X-Aniso
Ru-C-MP2-acc
Ru-N-MP2-acc
Ru-O-MP2-acc
Ru-Cl-MP2-acc
Ru-P-MP2-acc
Ru-S-MP2-acc
0.00
Ru-C-MP2-dv
Ru-N-MP2-dv
Ru-O-MP2-dv
Ru-Cl-MP2-dv
Ru-P-MP2-dv
Ru-S-MP2-dv
Ru-C-MP2-ECP
Ru-N-MP2- ECP
Ru-O-MP2- ECP
Ru-Cl-MP2- ECP
Ru-P-MP2- ECP
Ru-S-MP2- ECP
Ru-C-PBE-dv
Ru-N-PBE-dv
Ru-O-PBE-dv
Ru-Cl-PBE-dv
Ru-P-PBE-dv
Ru-S-PBE-dv
Ru-C-PBE-ECP
Ru-N-PBE-ECP
Ru-O-PBE-ECP
Ru-Cl-PBE-ECP
Ru-P-PBE-ECP
Ru-S-PBE-ECP
Ru-C-B3LYP-dv
Ru-N-B3LYP-dv
Ru-O-B3LYP-dv
Ru-Cl-B3LYP-dv
Ru-P-B3LYP-dv
Ru-S-B3LYP-dv
Ru-C-B3LYP-ECP
Ru-N-B3LYP-ECP
Ru-O-B3LYP-ECP
Ru-Cl-B3LYP-ECP
Ru-P-B3LYP-ECP
Ru-S-B3LYP-ECP

MP2-acc stands for MP2/aug-cc-pVTZ, MP2-dv stands for MP2/DGDZVP, MP2-ECP stands for MP2/SBKJC VDZ, PBE-dv stands for PBE/DGDZVP, PBE-ECP stands for PBE/SBKJC VDZ, B3LYP-dv stands for B3LYP/DGDZVP, and B3LYP-ECP stands for B3LYP/SBKJC VDZ.