Methylacetamide, calculated energy differences

Figure 5 Calculated energy differences in kcal/mol between the E and Z conformer of N-methylacetamide. The dashed line indicates the experimental value.

However, it is important to exercise caution in comparison with other force-fields for similar molecules as was shown in the case of JV-methylacetamide [5], The differences in calculated force constants is the result of using different basis sets. It is noteworthy that the potential energy distributions are not greatly different in the tables for vapor and aqueous phase. This suggests that alteration of the force... 

Figure 7 Absolute errors (kcal/mol) in the calculation of the E-Z energy difference for N-methylacetamide.

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