Literature DB >> 14655037

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

James J P Stewart1.   

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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Year:  2003        PMID： 14655037     DOI： 10.1007/s00894-003-0157-6

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  3 in total

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