Assessment of recently developed density functionals for the calculation of enthalpies of formation in challenging cases

Abstract The errors in computed enthalpies of formation for a test set of molecules are compared for some recently developed density functional theory (DFT) functionals (PBE, VSXC, and PBE1PBE) with B3LYP and experiment. The test molecules studied here are an atypical set that includes molecules found to have larger enthalpy of formation errors for DFT methods. Overall, the B3LYP and VSXC functionals yield the best results, with VSXC yielding slightly better results even though, unlike B3LYP, VSXC does not contain any Hartree–Fock exchange.

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