Molecule | Absolute energies a(Hartree) | Relative energies akcal/mol | HOMO LUMO aGap (eV) | Gas phase 1 stExcited state b(eV) | COSMO 1 stExcited state b(eV) | Adiabatic Correction c(eV) |
---|---|---|---|---|---|---|
I | −1146.053748468 | 2.58 | 3.71 | 3.38 | 0.53 | |
II | −1223.470314612 | 1.55 | 2.61 | 2.41 | -d | |
IIIa | −1300.807815239 | 0.8 | 2.49 | 3.63 | 3.16 | 0.78 |
IIIb | −1300.809021877 | 0.0 | 1.45 | 2.46 | 2.23 | -d |
IV | −1340.117586577 | 2.40 | 3.47 | 3.05 | 0.73 |