The gradient‐optimized geometry of haloperidol at the 4‐21G level
- 1 April 1989
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 10 (3) , 302-308
- https://doi.org/10.1002/jcc.540100304
Abstract
No abstract availableKeywords
This publication has 26 references indexed in Scilit:
- Ab initio calculations on large molecules: The multiplicative integral approximationJournal of Computational Chemistry, 1988
- Basis set selection for molecular calculationsChemical Reviews, 1986
- The effect of electronegative atoms on the structures of hydrocarbons. ab initio calculations on molecules containing fluorine or (carbonyl) oxygenJournal of Computational Chemistry, 1985
- Principles for a direct SCF approach to LICAO–MOab‐initio calculationsJournal of Computational Chemistry, 1982
- Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elementsJournal of the American Chemical Society, 1982
- Molecular orbital constrained electron diffraction studies. 4. Conformational analysis of the methyl ester of glycineJournal of the American Chemical Society, 1982
- Theory versus experiment: the case of glycineJournal of the American Chemical Society, 1980
- The structure of haloperidol hydrobromide {4-[4-(4-chlorophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone HBr}Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1979
- Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivativesJournal of the American Chemical Society, 1979
- The crystal and molecular structure of haloperidol, a potent psychotropic drugActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1973