Rapid Estimation of Enthalpies of Formation from Hartree-Fock Total Energy and Partial Charges for Compounds Containing Si, S, and Cl Atoms

Abstract

New atomic energy parameters for rapid estimation of basis set error, the correlation energy, zero-point energy, and thermal and relativistic corrections were obtained for HF/6-311+G(2d,p) and HF/6-31G(d) energies and atomic partial charges (natural population analysis and Mulliken). A total of 161 closed-shell neutral molecules from the G2/97 and G3/99… (More)

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