| Abstract
| - Simple procedures that combine calculated ab initio theoretical energies with empirical structuralparameters to correlate experimental enthalpies of formation for polycyclic aromatic hydrocarbonsare evaluated for predictive potential. The analyzed data set consists of every benzenoid PAHwith an experimentally determined ΔHf°(g), i.e., nine catacondensed and three pericondensedaromatic compounds. The tested levels of theory use optimized STO-3G, 3-21G, and 6-31G*calculated HF electronic energies, and energies determined at the correlated, optimized DFT B3LYP/6-31G* and single point MP2/6-31G*//HF/6-31G* levels. The highest precision correlations of theΔHf°(g) data combine computed electronic energies with three types of parametrized carbon structuredescriptors and a CH parameter. The predictive accuracy of this protocol is assessed using astatistical cross-validation procedure.
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