Table 2 Error in OPLS-optimized structures.

Average difference, for each species, between its OPLS structure and the structure obtained via ab initio optimization with Onsager’s self-consistent reaction field (SCRF) model of an implicit solvent.

SpeciesΔ(bond
length) (Å)
Δ(bond
angle) (°)
Δ(dihedral)
(°)
Propanenitrile0.000.50.0
Butanenitrile0.010.50.1
Pentanenitrile0.010.40.1
Hexanenitrile0.000.60.2
Aminopropane0.010.70.7
Aminobutane0.010.60.6
Aminopentane0.010.60.4
Aminohexane0.010.50.2
Hexane0.010.30.0
Methane0.021.50.0
HCN0.010.00.0
Acrylonitrile0.011.20.0
Acetonitrile0.000.00.0
Cyanoacetylene0.056.30.0
Cyanoallene0.089.50.0
2,4-Pentadiynenitrile0.0675.80.0