Table 3.
Corrected electronic energies (E + ZPE), Gibbs free energies (ΔG), and solvation free energies (ΔGsolv) of compounds 1, 2a–2i, and 3 calculated in the gas and DMSO phase.
| 1 | (E + ZPE)DMSO (Ha) | (EE + ZPE)gas (Ha) |
Δ GDMSO (Ha) | Δ GGas (Ha) | Δ Gsolvation (Ha) | Δ Gsolv (K/mol) |
|---|---|---|---|---|---|---|
| −1427.989238 | −1427.958363 | −1428.042262 | −1428.010512 | −0.03175 | −19.92342662 | |
| 2a | −1698.058768 | −1698.026282 | −1698.123679 | −1698.089972 | −0.033707 | −21.15146272 |
| 2b | −1811.327820 | −1811.291384 | −1811.392079 | −1811.357298 | −0.034781 | −21.82540792 |
| 2c | −2270.849709 | −2270.809766 | −2270.914275 | −2270.878032 | −0.036243 | −22.74282681 |
| 2d | −4384.691946 | −4384.651454 | −4384.757123 | −4384.72054 | −0.036583 | −22.95618004 |
| 2e | −1902.474793 | −1902.439594 | −1902.541633 | −1902.507199 | −0.034434 | −21.60766212 |
| 2f | −1655.711981 | −1655.677950 | −1655.768697 | −1655.734681 | −0.034016 | −21.34536315 |
| 2g | −1734.224858 | −1734.191716 | −1734.287914 | −1734.253701 | −0.034213 | −21.46898252 |
| 2h | −1467.227334 | −1467.200403 | −1467.28416 | −1467.255728 | −0.028432 | −17.8413501 |
| 2i | −2040.005813 | −2039.972887 | −2040.066569 | −2040.034103 | −0.032466 | −20.37272343 |
| 3 | −1652.825798 | −1652.787509 | −1652.884652 | −1652.845356 | −0.039296 | −24.65861331 |