Research Article

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

Table 6

Correlation of other methods of computation with the MP2/acc in computing energy, HOMO, LUMO, and isotropic and anisotropic shielding.

MP2/DGDZVPMP2/SBKJC VDZPBE/DGDZVPPBE/SBKJC VDZB3LYP/DGDZVPB3LYP/SBKJC VDZ

Energy
HOMO
LUMO
Ru-Iso
Ru-Aniso
X-Iso
X-Aniso