Species | Singlet | Triplet | Singlet | Triplet |
6-311++G (3df, 3pd) | 6-311++G (d, p) | |||
IM0 | −484.1377 | −484.1010 | −484.1214 | −484.0943 |
TS01 | −484.0794 | −484.0632 | −484.0716 | −484.0562 |
IM1 | −484.1334 | −484.1430 | −484.1259 | −484.1354 |
TS12 | −484.0740 | −484.0885 | −484.1207 | −484.0806 |
IM2 | −484.1514 | −484.1116 | −484.1442 | −484.1059 |
TS23 | −484.0994 | −484.0397 | −484.0923 | −484.0311 |
TS24 | −484.0525 | −484.0888 | −484.0451 | −484.0820 |
IM3 | −484.1108 | −484.1321 | −484.1039 | −484.1252 |
TS34 | −483.9812 | −484.0397 | −483.9705 | −484.0311 |
IM4 | −484.1573 | −484.1017 | −484.1495 | −484.0934 |