Table 1.
Singlet-valence-excitations: Evaluation of molecular dynamics packages using mutant W35FW94F
| Class Name | E1 (eV) | E2 (eV) | 3E (eV) |
| Experiment | |||
| indolea | 4.37 | 4.77 | 0.40 |
| W35FW94F | 4.26 | 4.36 | 0.10 |
| Evaluation of molecular dynamics packages (indole-based) | |||
| indoleb | 4.36 | 4.80 | 0.44 |
| GGs | 4.16 ± 0.18 | 4.73 ± 0.30 | 0.57 ± 0.28 |
| GGp | c | c | |
| GAs | 4.36 ± 0.01 | 4.75 ± 0.07 | 0.40 ± 0.06 |
| GAp | 4.27 ± 0.02 | 4.74 ± 0.07 | 0.47 ± 0.13 |
| GCs | 4.37 ± 0.01 | 4.82 ± 0.07 | 0.45 ± 0.06 |
| GCp | 4.37 ± 0.02 | 4.82 ± 0.07 | 0.46 ± 0.06 |
| AAs | 4.35 ± 0.01 | 4.85 ± 0.25 | 0.50 ± 0.24 |
| AAp | 4.33 ± 0.02 | 4.77 ± 0.05 | 0.44 ± 0.05 |
| ACs | 4.36 ± 0.01 | 4.80 ± 0.04 | 0.44 ± 0.05 |
| ACp | 4.35 ± 0.02 | 4.87 ± 0.09 | 0.52 ± 0.10 |
| AlAs | 4.32 ± 0.02 | 4.75 ± 0.01 | 0.43 ± 0.02 |
| AlAp | 4.32 ± 0.01 | 4.73 ± 0.03 | 0.40 ± 0.02 |
| CCs | 4.36 ± 0.01 | 5.13 ± 0.17 | 0.78 ± 0.17 |
| CCp | 4.38 ± 0.04 | 5.17 ± 0.17 | 0.79 ± 0.06 |
| CAs | 4.33 ± 0.02 | 5.02 ± 0.12 | 0.70 ± 0.11 |
| CAp | 4.34 ± 0.02 | 5.06 ± 0.08 | 0.72 ± 0.06 |
| ClCs | 4.33 ± 0.01 | 4.76 ± 0.03 | 0.43 ± 0.02 |
| ClCp | 4.34 ± 0.01 | 4.78 ± 0.01 | 0.44 ± 0.01 |
| ClAs | 4.31 ± 0.02 | 4.67 ± 0.04 | 0.36 ± 0.03 |
| ClAp | 4.31 ± 0.01 | 4.68 ± 0.01 | 0.37 ± 0.01 |
a Results from Strickland et al. (1970).
b Results from Somers et al. (2004).
c No results due to unstable CASSCF active space.