Table 1. Calculated state energies, a second moments b and vertical excitation energies for ethylene.
| N state |
V state |
T vert (eV) | |||
| E | 〈x2〉 | E | 〈x2〉 | ||
| TZV(2d,f;p) + RHF | –78.063860 | 12.06 | |||
| (2,2) CASSCF | –78.091437 | 11.71 | –77.782646 | 22.42 | 8.40 |
| (4,4) CASSCF | –78.117512 | 11.63 | –77.802123 | 19.96 | 8.58 |
| (4,4) MRPT2 | –78.391455 | — | –78.092863 | — | 8.12 |
| aug-cc-pVTZ BOVB-5 c | –78.111200 | 11.64 | –77.816658 | 19.14 | 8.01 |