| charge | Multiplicity | ΔG, Twisted Ph Hartree |
ΔG, Co-planar Ph Hartree |
ΔΔG, kcal/mol |
|---|---|---|---|---|
| 0 | Doublet | -3294.58693 (S4) | -3294.48867 (S4) | 61.7 |
| 0 | Quartet | -3294.58777 (C2) | -3294.51985 (C2v) | 42.6 |
| +1 | Singlet | -3294.35473 (C2) | -3294.24973 (S4) | 65.9 |
| +1 | Triplet | -3294.40821 (C2) | -3294.33092 (S4) | 48.5 |
| -1 | Triplet | -3294.68134 (C2) | -3294.64735 (C2v) | 21.3 |
| -3294.616684 (C2v) | 40.6 | |||
| -3294.37012 (D2h) | 195.3 | |||
| Singlet | -3294.67713 (S4) | -3294.39418 (D4h) | 175.6 | |
| -3294.39321 (D2h) | 178.2 | |||
| -3294.56652 (D2) | 69.4 |