Journal of Molecular Modeling

, Volume 10, Issue 1, pp 6–12 | Cite as

Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation

  • James J. P. StewartEmail author
Original Paper


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.


Semiempirical methods MNDO AM1 PM3 PM5 Density functional theory 



This work was funded by grant 1 R43 GM067327-01 from the National Institutes of Health.

Supplementary material

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 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 (1.2 mb)
( 1.2 MB)


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Copyright information

© Springer-Verlag 2004

Authors and Affiliations

  1. 1.Stewart Computational ChemistryColorado SpringsUSA

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