An improved protocol for the efficient ab initio calculation of accurate enthalpies of formation for C,H,N compounds

✍ Scribed by C. F. Wilcox; S. O. Russo

• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 99 KB
• Volume: 33
• Category: Article
• ISSN: 0538-8066
• DOI: 10.1002/kin.10002

✦ Synopsis

Abstract

Wilcox et al. (THEOCHEM 2000, 528, 95; THEOCHEM 2001, 538, 67) have developed a fast running ab initio model based on the B3LYP/6‐31G(d,p) model supplemented with parametric corrections for C,H,N atoms; the model proved to be sufficiently accurate to be useful in unraveling complicated kinetic schemes. This model is reexamined, and by fitting a subset of the singlet C,H,N molecules in the G2/97 database, three variants have been developed that provide more accurate and/or faster running protocols. © 2001 John Wiley & Sons, Inc. Int J Chem Kinet 33: 770–774, 2001