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

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Abstract

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.

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Acknowledgment

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

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Correspondence to James J. P. Stewart.

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Stewart, J.J.P. Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation. J Mol Model 10, 6–12 (2004). https://doi.org/10.1007/s00894-003-0157-6

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  • DOI: https://doi.org/10.1007/s00894-003-0157-6

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