Table 2. Predicted electrostatic solvation free energies of ammonium type molecules.
| Ref | PM3/PCM | RHF/STO-3G/PCM | ||||
| [NH4+] | A1 | 83.9 | 82.4 | (−1.5) | 78.6 | (−3.8) |
| C[NH3+] | A2 | 73.7 | 72.6 | (−1.1) | 71.3 | (−1.3) |
| CC[NH3+] | A3 | 70.2 | 69.2 | (−1.0) | 68.6 | (−0.6) |
| CCC[NH3+] | A4 | 69.9 | 68.5 | (−0.8) | 67.6 | (−1.0) |
| CC([NH3+])C | A5 | 67.1 | 65.9 | (−1.2) | 66.2 | (0.3) |
| CCCC[NH3+] | A6 | 69.3 | 68.3 | (−1.0) | 67.1 | (−1.2) |
| CC([NH3+])(C)C | A7 | 64.1 | 62.8 | (−1.3) | 67.1 | (1.2) |
| C[NH2+]C | A8 | 65.9 | 64.4 | (−1.5) | 65.3 | (0.9) |
| CC[NH2+]CC | A9 | 59.5 | 58.0 | (−1.5) | 60.7 | (2.7) |
| C[NH+](C)C | A10 | 59.7 | 57.7 | (−2.1) | 61.8 | (4.2) |
| AVG | −1.3 | |||||
Obtained results using PM3/PCM compared with results by Chudinov et al. (labelled "Ref") and RHF/STO-3G/PCM results. PM3/PCM numbers in parenthesis are deviations to the reference. RHF/STO-3G deviations are taken to PM3/PCM results. All numbers are in kcal mol
.