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 protonat
Basis set dependence of correlation corrections to protonation energies
β Scribed by Michael J. Frisch; Janet E. Del Bene; Krishnan Raghavachari; John A. Pople
- Book ID
- 107732873
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 146 KB
- Volume
- 83
- Category
- Article
- ISSN
- 0009-2614
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All bdsls SC~S, nngq m SEX irom mmunzl STO-nC LO pohucd doublevakncc 11-3 IC\*. correctly prcdlct thal NH3 Ius .I h&her proton aflimty than OH, and SH, but most revcrsc the hnown order of lhe lallcr two C31G\* results ate nt good ~prccmrnl WIIII cvperuuent wrth IcgJrd lo absolute as well as relalwc