Table 2.
The effect of basis set on solvent-induced shifts, ΔVIEs (eV), in microsolvated phenol and phenolate. ΔVIEs are computed using full EOM-IP-CCSD with the 6-31+D(d) and cc-pVTZ basis set.
| System | VIE 6-31+G(d) |
VIE cc-pVTZ |
ΔVIE 6-31+g(d) |
ΔVIE cc-pVTZ |
ΔΔVIE |
|---|---|---|---|---|---|
|
| |||||
| Phenol | 8.35 | 8.55 | - | - | - |
| Phenol(H2O) (PH1) | 7.82 | 8.02 | −0.53 | −0.53 | 0.00 |
| Phenol(H2O)2 (PH2) | 8.28 | 8.45 | −0.07 | −0.10 | 0.03 |
|
| |||||
| Phenolate | 1.89 | 1.99 | - | - | - |
| Phenolate(H2O) (P1) | 2.52 | 2.63 | 0.63 | 0.64 | 0.01 |
| Phenolate(H2O)2 (P2) | 3.05 | 3.11 | 1.16 | 1.12 | 0.03 |