Table 1. Electronic Energies for [Mo(mnt)2]2– and [Mo(mnt)2]−a.
| [MoO(mnt)2]2– struct | spin state | functional/basis set | E | ZPE | E + ZPE | ΔE (kcal/mol) |
|---|---|---|---|---|---|---|
| I | singlet | B3LYP/6-31G(d) | –2260.251 154 | 0.068 537 | –2260.182 617 | 0.0 |
| II | triplet | B3LYP/6-31G(d) | –2260.193 877 | 0.066 698 | –2260.127 179 | 34.8 |
| I | singlet | B3LYP/6-311+G(d) | –2260.557 88 | 0.0679 84 | –2260.489 896 | 0.0 |
| II | triplet | B3LYP/6-311+G(d) | –2260.505 557 | 0.066 573 | –2260.438 984 | 31.9 |
| III | singlet | B3LYP/6-311+G(d) | –2260.479 474 | 0.067 545 | –2260.411 93 | 48.9 |
| IV | singlet | B3LYP/6-311+G(d) | –2260.390 217 | 0.066 893 | –2260.323 324 | 104.5 |
| I | singlet | B3LYP/6-311+G(3df) | –2260.627 36 | 0.068 287 | –2260.559 073 | 0.0 |
| II | triplet | B3LYP/6-311+G(3df) | –2260.573 471 | 0.066 631 | –2260.506 84 | 32.8 |
| I | singlet | M06-L/6-311+G(d) | –2260.428 426 | 0.068 133 | –2260.360 292 | 0.0 |
| II | triplet | M06-L/6-311+G(d) | –2260.380 189 | 0.066 237 | –2260.313 952 | 29.1 |
| [MoO(mnt)2]− struct | spin state | functional/basis set | E | ZPE | E + ZPE | ΔE (kcal/mol) |
|---|---|---|---|---|---|---|
| V | doublet | B3LYP/6-31G(d) | –2260.230 045 | 0.068 777 | –2260.161 268 | 13.4 |
| VI | quartet | B3LYP/6-31G(d) | –2260.159 497 | 0.067 211 | –2260.092 286 | 56.7 |
| V | doublet | B3LYP/6-311+G(d) | –2260.525 821 | 0.068 414 | –2260.457 407 | 20.4 |
| VI | quartet | B3LYP/6-311+G(d) | –2260.456 007 | 0.066 897 | –2260.389 11 | 63.2 |
| V | doublet | B3LYP/6-311+G(3df) | –2260.597 675 | 0.068 554 | –2260.529 121 | 18.8 |
| VI | quartet | B3LYP/6-311+G(3df) | –2260.526 069 | 0.067 013 | –2260.459 057 | 62.8 |
| V | doublet | M06-L/6-311+G(d) | –2260.405 617 | 0.068 364 | –2260.337 253 | 14.5 |
| VI | quartet | M06-L/6-311+G(d) | –2260.338 395 | 0.065 037 | –2260.273 358 | 54.6 |
a
The ΔE values are relative to the lowest energy structure for [Mo(mnt)2]2–.