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VIEs (eV) of microsolvated thymine computed using the EOM-IP-CCSD/EFP, EOM-IP-CCSD/TIP3P and full EOM-IP-CCSD with the 6–31+G(d) basis set.
| System | Full IP-CCSD | IP-CCSD/EFP | ΔIE (EFP) | IP-CCSD/TIP3P | ΔIE (TIP3P) |
|---|---|---|---|---|---|
| T(H2O) (T1) | 8.84 | 8.85 | 0.01 | 8.99 | 0.15 |
| T(H2O) (T2) | 8.88 | 8.90 | 0.02 | 8.89 | 0.01 |
| T(H2O) (T3) | 8.91 | 8.91 | 0.00 | 8.91 | 0.00 |
| T(H2O)2 (T11) | 8.72 | 8.72 | 0.00 | 8.84 | 0.12 |
