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The accurate determination of enthalpies of formation

✍ Scribed by L.A. Curtiss; K. Raghavachari; J.A. Pople

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 188 KB
Volume: 214
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)90078-f

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✦ Synopsis

The importance of the quadratic configuration interaction (QCISD( T) ) step 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

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