Research Article
Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods
Table 9
The first hyperpolarizability (ß) in esu (1 × 10−30) values at different computational methods.
| | | MP2/aug-cc-pVTZ | MP2/DGDZVP | MP2/SBKJC VDZ | CCSD/DGDZVP | CCSD/SBKJC VDZ | PBE/DGDZVP | PBE/SBKJC VDZ | B3LYP/DGDZVP | B3LYP/SBKJC VDZ |
| | Ru-C | 1.53 | 1.79 | 1.71 | 1.08 | 0.98 | 2.44 | 0.28 | 0.55 | 0.55 | | Ru-N | 5.69 | 2.24 | 3.80 | 1.05 | 1.09 | 0.77 | 0.63 | 0.76 | 0.62 | | Ru-O | 35.05 | 17.91 | 18.60 | 8.22 | 5.48 | 1.78 | 1.60 | 2.20 | 2.05 | | Ru-Cl | 11.73 | 14.40 | 13.25 | 5.58 | 5.47 | 2.84 | 2.89 | 3.25 | 3.13 | | Ru-P | 1.77 | 1.80 | 2.13 | 1.24 | 1.51 | 1.52 | 1.47 | 1.35 | 1.37 | | Ru-S | 282.14 | 335.91 | 1147.78 | 2.95 | 3.15 | 2.14 | 1.82 | 2.07 | 1.65 |
|
|
