Table 3 Pairwise binding energies.

OPLS and ab initio calculations produced similar results.

SpeciesOPLS
(kcal/mol)
DFTvacuum
(kcal/mol)
DFTsolvent
(kcal/mol)
Propanenitrile−6.4−7.5−6.2
Methane0.00.00.0
HCN−4.1−3.0−2.3
Acrylonitrile−5.6−6.0−4.9
Acetonitrile−5.9−6.3−5.0