Density Functional Theory (DFT) Study of Enthalpy of Formation. 1. Consistency of DFT Energies and Atom Equivalents for Converting DFT Energies into Enthalpies of Formation
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry
- Vol. 100 (35) , 14665-14671
- https://doi.org/10.1021/jp960801h
Abstract
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This publication has 22 references indexed in Scilit:
- Accurate and simple analytic representation of the electron-gas correlation energyPhysical Review B, 1992
- Ab initio heats of formation of medium-sized hydrocarbons. 11. The benzenoid aromaticsJournal of the American Chemical Society, 1989
- Heats of formation of alkyl radicals from appearance energiesJournal of the American Chemical Society, 1988
- Density-functional exchange-energy approximation with correct asymptotic behaviorPhysical Review A, 1988
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988
- Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B, 1986
- Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelJournal of the American Chemical Society, 1985
- Atom equivalents for relating ab initio energies to enthalpies of formationJournal of Computational Chemistry, 1985
- Hydrocarbon Bond Dissociation EnergiesAnnual Review of Physical Chemistry, 1982
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965