Table 1. Summary of the Monomer Electronic States Investigated in This Study.
| Basis set | State | ΔE,a eV | fb | |
|---|---|---|---|---|
| CH2O | cc-pVDZ | 11A1 (ground) | 0.00 | |
| 11B1 (σ–π*) | 9.36 | 0.002 | ||
| 21A1 (π–π*) | 9.95 | 0.011 | ||
| CH2O | aug-cc-pVDZ | 11A1 (ground) | 0.00 | |
| 21A1 (n–R) | 8.07 | 0.058 | ||
| 11B1 (σ–π*) | 9.24 | 0.001 | ||
| 31A1 (π–π*) | 9.59 | 0.166 | ||
| CH2O | aug-cc-pVTZ | 11A1 (ground) | 0.00 | |
| 21A1 (n–R) | 8.22 | 0.054 | ||
| 11B1 (σ–π*) | 9.14 | 0.001 | ||
| 31A1 (π–π*) | 9.51 | 0.149 | ||
| Pyrrole | cc-pVDZ | 11A1 (ground) | 0.00 | |
| 11B2 (π–π*) | 7.03 | 0.146 | ||
| Pyrrole | aug-cc-pVDZ | 11A1 (ground) | 0.00 | |
| 11B1 (n–R) | 5.14 | 0.000 | ||
| 11A2 (n–R) | 5.87 | 0.021 | ||
| Cytosine | cc-pVDZ | 11A′ (ground) | 0.00 | |
| 31A′ (π–π*) | 6.07 | 0.157 | ||
| Uracil | cc-pVDZ | 11A′ (ground) | 0.00 | |
| 21A′ (π–π*) | 5.78 | 0.199 |
a
EOM-CCSD vertical excitation energies, in electron volts.
b
Oscillator strength evaluated at the EOM-CCSD level.