Reliability of hybrid density theory—semiempirical approach for evaluation of bond dissociation energies

Abstract

The various bond dissociation energies for organic molecules are computed with the hybrid B3LYP/6-31G(d) theory model on AM1 energies. This approach computes bond dissociation energies that are very similar to full B3LYP/6-31G(d) computed values, which are, on the other hand, 5–10 kcal mol^–1 away from the experimental values. If correction factors are applied, very good agreement with the experiment can be obtained. This approach is designed to evaluate bond dissociation energies on large molecular systems with a modest computational requirement.