Table 6.
Energy parameters (eV) using the DFT/B3LYP method of optimized structures.
| Compound | E H | E L | (E H − E L) | E L − E H | x | µ | η | S (eV−1) | ω | ϭ |
|---|---|---|---|---|---|---|---|---|---|---|
| L1 | −0.17417 | −0.07574 | −0.0984 | 0.09843 | 0.124955 | −0.12496 | 0.049215 | 0.024608 | 0.158628 | 20.31900843 |
| L1 + VO(II) | −0.20433 | −0.19545 | −0.0089 | 0.00888 | 0.19989 | −0.19989 | 0.00444 | 0.00222 | 4.499551 | 225.2252252 |
| L2 | −0.17142 | −0.07426 | −0.0972 | 0.09716 | 0.12284 | −0.12284 | 0.04858 | 0.02429 | 0.155307 | 20.58460272 |
| L2 + VO(II) | −0.20163 | −0.19237 | −0.0093 | 0.00926 | 0.197 | −0.197 | 0.00463 | 0.002315 | 4.191037 | 215.9827214 |
| L3 | −0.21252 | −0.05654 | −0.156 | 0.15598 | 0.13453 | −0.13453 | 0.07799 | 0.038995 | 0.11603 | 12.82215669 |
| L3 + VO(II) | −0.21881 | −0.21008 | −0.0087 | 0.00873 | 0.214445 | −0.21445 | 0.004365 | 0.002183 | 5.267658 | 229.0950745 |
| L4 | −0.25291 | −0.05654 | −0.1964 | 0.19637 | 0.154725 | −0.15473 | 0.098185 | 0.049093 | 0.121912 | 10.18485512 |
| L4 + VO(II) | −0.20433 | −0.19545 | −0.0089 | 0.00888 | 0.19989 | −0.19989 | 0.00444 | 0.00222 | 4.499551 | 225.2252252 |
| L5 | −0.17808 | −0.0842 | −0.0939 | 0.09388 | 0.13114 | −0.13114 | 0.04694 | 0.02347 | 0.183188 | 21.30379207 |
| L5 + VO(II) | −0.19719 | −0.16607 | −0.0311 | 0.03112 | 0.18163 | −0.18163 | 0.01556 | 0.00778 | 1.060073 | 64.26735219 |