C–H bond dissociation enthalpy prediction with machine learning reinforced semi-empirical quantum mechanical calculations

Abstract

Abstract We introduce a combined fast semi-empirical quantum mechanical and machine learning (SQM/ML) approach capable of matching the C–H bond dissociation enthalpies (BDEs) computed with the highly accurate (RO)CBS-QB3 method. The usefulness of our proposed SQM/ML model is corroborated by the fact that a single C–H BDE of a molecule is calculated in seconds and the mean absolute error amounts to only 1 to 2 kcal/mol.