Theoretical calculation of heats of formation of carboxylic acids and esters
- 1 September 1995
- journal article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 339 (1-3), 239-242
- https://doi.org/10.1016/0166-1280(94)04028-q
Abstract
No abstract availableKeywords
This publication has 15 references indexed in Scilit:
- Heats of formation of organic molecules by Ab Initio calculations: Carboxylic acids and estersJournal of Computational Chemistry, 1992
- Optimization of parameters for semiempirical methods II. ApplicationsJournal of Computational Chemistry, 1989
- Structures and energies of the tricyclo[4.1.0.01,3]heptanes and the tetracyclo[4.2.1.02,905,9]nonanes. Extended group equivalents for converting ab initio energies to heats of formationThe Journal of Organic Chemistry, 1985
- Development and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactionsJournal of the American Chemical Society, 1985
- 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
- Group equivalents for converting ab initio energies to enthalpies of formationJournal of Computational Chemistry, 1984
- Ground states of molecules. 38. The MNDO method. Approximations and parametersJournal of the American Chemical Society, 1977
- Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygenJournal of the American Chemical Society, 1977
- Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separationJournal of the American Chemical Society, 1970