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PNA excitation energy (eV) for the π → π* transition with the 6-31+G(d) basis set with two, four, and six water molecules and PCM. “Full-PCM” refers to the calculation done on the entire system with the EOM-CCSD-PCM schemes.
| 2 | 4 | 6 | ||||
|---|---|---|---|---|---|---|
| Full-PCM | FQ-PCM | Full-PCM | FQ-PCM | Full-PCM | FQ-PCM | |
| FRF | 3.902 | 3.908 | 3.916 | 3.915 | 3.929 | 3.922 |
| PTE | 3.612 | 3.598 | 3.625 | 3.605 | 3.645 | 3.607 |
| PTE(S) | 3.650 | 3.639 | 3.664 | 3.646 | 3.684 | 3.648 |
| PTES | 3.650 | 3.639 | 3.664 | 3.646 | 3.684 | 3.648 |
| PTED | 3.743 | 3.779 | 3.757 | 3.786 | 3.775 | 3.789 |
