| ωB97XD/6-311G(d,p) | ΔΔG,b | ΔΔS,c | |
|---|---|---|---|
| Gas phase | +27.7a | -2.6 | |
| gas phase + 2H2O | +9.7 | -2.8 | |
| gas phase + 7H2O | -11.8 | -15.9 | |
| Continuum solvation | +5.5 | -0.6 | |
| Continuum solvation + 2H2O | -1.8 | -15.6 | |
| Continuum solvation + 7H2O | -11.2 | -9.2 | |
| Gas phase expt Solution expt | -8 to -10 | -7.5 |
aNot a minimum, PT without barrier b kcal/mol ccal K-1/mol