Geometry, basis set, and correlation energy dependence of computed protonation energies of carbonyl bases
- 14 January 1983
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 94 (2) , 213-217
- https://doi.org/10.1016/0009-2614(83)87577-0
Abstract
No abstract availableThis publication has 22 references indexed in Scilit:
- Molecular orbital study of some protonated basesThe Journal of Physical Chemistry, 1982
- Relative proton affinities of methyl-substituted amines. Dependence on basis setThe Journal of Physical Chemistry, 1981
- The proton affinity of ammonia. A theoretical determinationThe Journal of Physical Chemistry, 1980
- Chemical consequences of orbital interactions. 14. Ab initio molecular orbital study of the geometries, properties, and protonation of simple organofluoridesJournal of the American Chemical Society, 1978
- A molecular orbital study of protonation. 3. Equilibrium structures and energies of ions RCHOH+Journal of the American Chemical Society, 1978
- The energetic effects of p, d, and f Gaussian polarization functions on closed‐shell AHn oxygen and sulfur hydridesInternational Journal of Quantum Chemistry, 1977
- Origin of alkyl substituent effect in the proton affinity of amines, alcohols, and ethersJournal of the American Chemical Society, 1976
- Effects of alkyl groups on acidities and basicities in the gas phase. An ab initio molecular orbital studyAustralian Journal of Chemistry, 1975
- Accuracy of AHnequilibrium geometries by single determinant molecular orbital theoryMolecular Physics, 1974
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1969