✦ LIBER ✦

Geometry, basis set, and correlation energy dependence of computed protonation energies of carbonyl bases

✍ Scribed by Janet E. Del Bene

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 451 KB
Volume: 94
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)87577-0

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✦ Synopsis

The protonstion energ& of HzCO and its monosub&ituted derivatives RCHO, where R is CHJ, NHz, OH. and 1'. hwc been evaluated at various levels of theor)r to determine the dependence of absolute and relative protonation energies on wometry, basis set, and correlation effects. Rclhble absolute protonation encgies require zrt least ZI basis set 3s lsgc 3s z-31G**, the inclusion of correlation, and optimized Hartrec-Foek 6-31G* J **cometries. Consistent rehtive protonation enemies wn be obtained at the Hartree-Fock level with smaller basis sets. ' Structures of the btlses and ions nre rr&hble from rhc author on request.

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