Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies
- 15 April 2000
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 21 (5) , 367-379
- https://doi.org/10.1002/(sici)1096-987x(20000415)21:5<367::aid-jcc3>3.0.co;2-x
Abstract
No abstract availableKeywords
This publication has 64 references indexed in Scilit:
- Calculation of heats of sublimation and solid phase heats of formationMolecular Physics, 1997
- Molecular mechanics (MM4) vibrational frequency calculations for alkenes and conjugated hydrocarbonsJournal of Computational Chemistry, 1996
- An improved force field (MM4) for saturated hydrocarbonsJournal of Computational Chemistry, 1996
- Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rulesJournal of Computational Chemistry, 1996
- Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94Journal of Computational Chemistry, 1996
- Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactionsJournal of Computational Chemistry, 1996
- Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94Journal of Computational Chemistry, 1996
- Molecular mechanics (MM3). Calculations of furan, vinyl ethers, and related compoundsJournal of the American Chemical Society, 1993
- The thermodynamic properties of the five benzoquinolinesThe Journal of Chemical Thermodynamics, 1989
- Some Revisions of the Covalent Radii and the Additivity Rule for the Lengths of Partially Ionic Single Covalent Bonds*Journal of the American Chemical Society, 1941