Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation
A comparison is made of the relative accuracy of some NDDO semiempirical methods and the DFT functionals LYP and PW91 using both double and triple zeta basis sets. The comparison is between the calculated heat of formation and that reported in the NIST database.
KeywordsSemiempirical methods MNDO AM1 PM3 PM5 Density functional theory
This work was funded by grant 1 R43 GM067327-01 from the National Institutes of Health.
The files used in the article “Comparison of the Accuracy of Semiempirical and some DFT Methods for predicting Heats of Formation” are presented in two forms:
All.plp: A CAChe Projectleader file: see http://www.cachesoftware.com/ This file gives all the results for MNDO, AM1, PM3, PM5, and the tailored method, and for B-LYP and PW-91 for the DZVP basis sets. Included are the experimental heats of formation used, mainly from the NIST WebBook.
All.csfs: Individual CAChe files used. These are in CAChe Workspace format, with only the coordinates given. Other quantities, such as the bonds, can be generated by running CAChe.
PM5_parameters.txt: The PM5 parameters for H, C, N, O, S, F, Cl, Br, and I, in a format suitable for use in MOPAC by using the “EXTERNAL=” keyword.
In order to view the Electronic Supplementary Material, please download the following zip-file
- 1.Purvis G (2002) CAChe Worksystem Pro 5.0. CAChe Group, Fujitsu America, Inc, USAGoogle Scholar
- 6.Perdew JP (1991) Electronic properties of solids. Akademie Verlag, BerlinGoogle Scholar
- 9.Godbout N, Salahub DR, Andzelm J, Wimmer E (1992) Can J Chem 70:560-571Google Scholar
- 10.Dewar MJS, Storch DM (1985) J Am Chem Soc 107:3898–3902Google Scholar
- 11.Dewar MJS, Thiel W (1977) J Am Chem Soc 99:4907–4917Google Scholar
- 12.Dewar MJS, McKee ML (1977) J Am Chem Soc 99:5231–5241Google Scholar
- 13.Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902–3909Google Scholar
- 14.Stewart JJP (1989) J Comput Chem 10:209–220Google Scholar
- 15.Stewart JJP (1989) J Comput Chem 10:221–264Google Scholar
- 16.Stewart JJP (2002) MOPAC 2002. CAChe Group, PortlandGoogle Scholar
- 17.Stewart JJP (2002) MOPAC2002 1.0. Fujitsu, Ltd, Tokyo, JapanGoogle Scholar
- 18.Linstrom PJ, Mallard WG (2003) NIST Chemistry WebBook, NIST Standard Reference Number 69 (http://webbook.nist.gov/chemistry)
- 19.Stewart JJP (2003) J Phys Chem Ref Data (accepted)Google Scholar