Heats of formation and proton affinities by the G3 method

Authors
Hammerum, S
Citation
S. Hammerum, Heats of formation and proton affinities by the G3 method, CHEM P LETT, 300(5-6), 1999, pp. 529-532
Citations number
16
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
300
Issue
5-6
Year of publication
1999
Pages
529 - 532
Database
ISI
SICI code
0009-2614(19990212)300:5-6<529:HOFAPA>2.0.ZU;2-9
Abstract
Proton affinities of 29 simple organic molecules calculated with the G3 met hod agree well with experimental results from the literature as well as wit h results obtained with the G3(MP2) and CBS-Q methods. The choice of empiri cal correction in the G3 method introduces a small systematic error on eith er G3 heats of formation or G3 proton affinities. (C) 1999 Elsevier Science B.V. All rights reserved.