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

Methane–methane

3.39

–0.28

Methane–water

3.32

0.30

Ethane–ethane

2.74

–0.30

Ethane–water

3.02

0.11

Cyclohexane–cyclohexane

1.48

–0.52

Cyclohexane–water

2.60

–0.89

Methanol–methanol

1.49

0.12

Methanol–water

1.71

0.26

Ethanol–ethanol

1.25

0.08

Ethanol–water

1.70

0.19

Ammonia–ammonia

2.68

0.01

Ammonia–water

2.00

0.46

Benzene–benzene

1.48

–1.77

Benzene–water

2.27

–0.10

Ethylene–ethylene

2.84

–0.47

Ethylene–water

2.92

0.03

Methyl formate–methyl formate

1.87

–0.81

Methyl formate–water

2.07

0.21

Acetone–acetone

1.45

0.17

Acetone–water

1.54

0.17

Methyl acetate–methyl acetate

1.60

–1.20

Methyl acetate–water

2.01

0.10

Hydrogen sulfide–hydrogen sulfide

2.75

–0.24

Hydrogen sulfide–water

2.71

0.30

Diethyl sulfide–diethyl sulfide

1.40

–0.22

Diethyl sulfide–water

2.16

0.13