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First-principles calculation of the standard formation enthalpy, $\DeltaH_f^\circ$ (298K), in such large scale as required by chemical spaceexplorations, is amenable only with density functional approximations (DFAs)and some composite wave function theories (cWFTs). Alas, the accuracies ofpopular range-separated hybrid, `rung-4' DFAs, and cWFTs that offer the bestaccuracy-vs.-cost trade-off have as yet been established only for datasetspredominantly comprising small molecules, hence, their transferability tolarger datasets remains vague. In this study, we present an extended benchmarkdataset of over 1600 values of $\Delta H_f^\circ$ for structurally andelectronically diverse molecules. We apply quartile-ranking based onboundary-corrected kernel density estimation to filter outliers and arrive atProbabilistically Pruned Enthalpies of 1694 compounds (PPE1694). For thisdataset, we rank the prediction accuracies of G4, G4(MP2), ccCA, CBS-QB3 and 23popular DFAs using conventional and probabilistic error metrics. We discusssystematic prediction errors and highlight the role an empirical higher-levelcorrection (HLC) plays in the G4(MP2) model. Furthermore, we comment onuncertainties associated with the reference empirical data for atoms and thesystematic errors stemming from these that grow with the molecular size. Webelieve these findings to aid in identifying meaningful application domains forquantum thermochemical methods.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Critical Benchmarking of the G4(MP2) Model, the Correlation Consistent  Composite Approach and Popular Density Functional Approximations on a  Probabilistically Pruned Benchmark Dataset of Formation Enthalpies