Estimates for systematic empirical corrections of consistent 4–21G ab initio geometries and their correlations to total energy group increments
- 1 February 1982
- journal article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 86 (4) , 349-364
- https://doi.org/10.1016/0166-1280(82)80026-2
Abstract
No abstract availableKeywords
This publication has 32 references indexed in Scilit:
- A b i n i t i o studies of structural features not easily amenable to experiment. 12. The molecular structure of bicyclo(2.1.0)pentane and the usefulness of a b i n i t i o geometries in interpreting microwave r s-structure model uncertaintiesThe Journal of Chemical Physics, 1981
- Theory versus experiment: the case of glycineJournal of the American Chemical Society, 1980
- Transition state vibrational analysis for the methyl isocyanide rearrangement, CH3NC .fwdarw. CH3CNJournal of the American Chemical Society, 1980
- Structure determination of 1-butene by gas electron diffraction, microwave spectroscopy, molecular mechanics, and molecular orbital constrained electron diffractionJournal of the American Chemical Society, 1980
- Ab initio studies of structural features not easily amenable to experiment: 9. molecular structure and conformational analysis of hydrazine and methyl‐hydrazineBulletin des Sociétés Chimiques Belges, 1980
- Molecular orbital constrained electron diffraction studies. Conformational behavior of 1,2-dimethylhydrazineJournal of the American Chemical Society, 1979
- Effect of electron correlation on theoretical equilibrium geometriesJournal of the American Chemical Society, 1979
- Molecular Structure and Conformation of Ethyl Methyl Ether as Studied by Gas Electron DiffractionBulletin of the Chemical Society of Japan, 1978
- Experimental determination of average and equilibrium structures of polyatomic gas molecules by diffraction and spectroscopic methodsFaraday Discussions of the Chemical Society, 1977
- Valence orbitals of cyclobutaneJournal of the American Chemical Society, 1971