Table 7. QMPFF deviations D G from experimental dimerization Gibbs energies G for a number of homodimers and heterodimers at temperature 300 K
Dimer | G , kcal/mol | D G, kcal/mol |
Methanemethane | 3.39 | 0.28 |
Methanewater | 3.32 | 0.30 |
Ethaneethane | 2.74 | 0.30 |
Ethanewater | 3.02 | 0.11 |
Cyclohexanecyclohexane | 1.48 | 0.52 |
Cyclohexanewater | 2.60 | 0.89 |
Methanolmethanol | 1.49 | 0.12 |
Methanolwater | 1.71 | 0.26 |
Ethanolethanol | 1.25 | 0.08 |
Ethanolwater | 1.70 | 0.19 |
Ammoniaammonia | 2.68 | 0.01 |
Ammoniawater | 2.00 | 0.46 |
Benzenebenzene | 1.48 | 1.77 |
Benzenewater | 2.27 | 0.10 |
Ethyleneethylene | 2.84 | 0.47 |
Ethylenewater | 2.92 | 0.03 |
Methyl formatemethyl formate | 1.87 | 0.81 |
Methyl formatewater | 2.07 | 0.21 |
Acetoneacetone | 1.45 | 0.17 |
Acetonewater | 1.54 | 0.17 |
Methyl acetatemethyl acetate | 1.60 | 1.20 |
Methyl acetatewater | 2.01 | 0.10 |
Hydrogen sulfidehydrogen sulfide | 2.75 | 0.24 |
Hydrogen sulfidewater | 2.71 | 0.30 |
Diethyl sulfidediethyl sulfide | 1.40 | 0.22 |
Diethyl sulfidewater | 2.16 | 0.13 |