THE ACCURATE DETERMINATION OF ENTHALPIES OF FORMATION

Authors
CURTISS LA RAGHAVACHARI K POPLE JA
Citation
La. Curtiss et al., THE ACCURATE DETERMINATION OF ENTHALPIES OF FORMATION, Chemical physics letters, 214(2), 1993, pp. 183-185
Citations number
5
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
214
Issue
2
Year of publication
1993
Pages
183 - 185
Database
ISI
SICI code
0009-2614(1993)214:2<183:TADOEO>2.0.ZU;2-A
Abstract
The importance of the quadratic configuration interaction (QCISD(T)) s tep in Gaussian-2 (G2) theory is investigated for 125 test cases. The average deviation with experiment increases from 1.21 to 1.91 kcal/mol when this step is not included in G2 theory.