Table 3. Energies of Conical Intersections at the CASSCF and MNDO Levelsa,b.
| CASSCF(2,2)/6-31++(d,p) |
OM2/MNDO |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| CI1 | CI2 | CI3 | CI4 | CI5 | S1/S0 | CI1 | CI2 | CI3 | S1/S0 | |
| sT | 4.28 | 4.31 | 4.72 | 5.26 | 4.98 | 5.24 | 4.56 | |||
| AT | 4.28 | 4.37 | 4.58 | 4.67 | 4.72 | 5.40 | 4.64 | 4.73 | 4.88 | 4.67 |
| DT | 4.33 | 4.67 | 4.76 | 4.92 | 5.48 | 4.63 | 4.71 | 4.83 | 4.97 | |
| TT | 4.26 | 4.58 | 4.82 | 4.85 | 6.21 | 4.89 | 5.37 | 5.14 | ||
| 5AC | 3.82 | 4.07 | 4.20 | 4.26 | 5.17 | 4.15 | 4.24 | 4.28 | 4.33 | |
| Cyt | 3.33 | 3.45 | 3.53 | 3.82 | 4.20 | 3.49 | 3.74 | 4.58 | ||
a
Cyt: cas_3 has the largest torsion angle: 147 vs 126 for cas_1.
b
sT: cas_2 and cas_3 differ in the torsion angle: 95 vs 80.