Fast and accurate predictions of heat of formation by G4MP2-SFM parameterization scheme: An application to imidazole derivatives

•A new parameterization scheme for heat of formation was proposed.•Our G4MP2-SFM(opt) demonstrated high prediction accuracy.•Our new scheme can be of practical use in high throughput search for new high energy materials.

We proposed a new parameterization scheme, G4MP2-SFM, for the prediction of heat of formation by combining SFM (Systematic Fragmentation Method) and high accuracy G4MP2 theories. In an application to imidazole derivatives, we found that the overall MAD and RMSD of the particular G4MP2-SFM(opt) are 1.9 and 2.2 kcal/mol, respectively, demonstrating its high prediction accuracy. In addition, our parameterization scheme replaces the ab initio computations with a set of simple arithmetic, allowing fast predictions. Our new computational scheme can be of practical use in high throughput search for new high energy materials.

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