We have extended the Bond Energy from Bond Orders and Populations (BEBOP) model for improved accuracy of intramolecular energy decomposition analyses and interpretations of ab initio molecular energies of molecules involving H, Be, B, C, N, O, and F atoms. Through the use of parameterized analytic functions that are based on interatomic distances and well-conditioned Hartree Fock orbital populations, the BEBOP model approximates individual thermodynamic bond energy contributions and overall atomization energies for quantitative insights into quantum mechanical chemical bonds. In our prior work, we showed an initial version of BEBOP that was trained to CBS-QB3 ab initio thermochemistry data and provided accuracies in atomization energies that were often competitive with several hybrid exchange correlation functionals. We now introduce a new parameterization scheme that is based on more accurate W1BD thermochemistry data and uses physically grounded analytic expressions that account for electrostatics, ionic bonding, and improved descriptions of hybrid bonds. The two BEBOP models bring a similar computational cost, but the new model shows substantial improvement in accuracy. Outlook for future directions in development and applications of BEBOP as a general and black-box computational quantum chemistry tool will be discussed.

BEBOP 2.0: Improvements to the bond energy, bond order & populations method with improved hybridization, electrostatics, and ionic bonding

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