Use of semiempirical methods for detecting anomalies in reported enthalpies of formation of organic compounds

Journal of Physical and Chemical Reference Data

Volumn 33, Issue 3, 2004, Pages 713-724

  Stewart, James J P ^a  

^a Stewart Computational Chemistry   (United States)

Author keywords

Enthalpies of formation; Errors; Semiempirical methods; Thermochemistry

Indexed keywords

ENTHALPY; ERRORS; THERMOCHEMISTRY;

ENTHALPIES OF FORMATION; EXPERIMENTAL ERRORS; SEMI-EMPIRICAL METHODS;

ANOMALY DETECTION;

EID: 7444219553     PISSN: 00472689     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1643403     Document Type: Review

References (9)

1. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, in NIST Chemistry WebBook, edited by P. J. Linstrom and W. G. Mallard, NIST Standard Ref. No. 69 (http://webbook.nist.gov/chemistry) (National Institute of Standards and Technology, Gaithersburg, MD, 2003).
2. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4907 (1977).
3. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4899 (1977).
4. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
5. J. J. P. Stewart, MOPAC 2002. CAChe Group, Portland (2002).
6. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).
7. J. J. P. Stewart, J. Comput Chem. 10, 221 (1989).
8. J. J. P. Stewart, in Encyclopedia of Computational Chemistry, edited by P. von Rague Schleyer et al. (Wiley, Chichester, 1998), p. 2000.
9. G. Purvis, CAChe Worksystem Pro 5.0. CAChe Group, Fujitsu America, Inc., USA (2002).