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  Reference Energies in Semiempirical Parametrizations

Hicks, M. G., & Thiel, W. (1986). Reference Energies in Semiempirical Parametrizations. Journal of Computational Chemistry, 7(2), 213-218.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-EAAC-1 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-EAAD-0
Genre: Journal Article

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 Creators:
Hicks, Martin G.1, Author
Thiel, Walter1, Author           
Affiliations:
1Theoretische Chemie, Universität Wuppertal, D-5600 Wuppertal 1, Germany, ou_persistent22              

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 Abstract: The MNDO scheme has been reparametrized for hydrocarbons using both molecular binding energies and heats of formation at 0 K as experimental reference data. Compared with MNDO, there are only minor changes in the optimized parameters, and the results are essentially of the same accuracy. These tests justify the use of heats of formation at 298 K as reference data in the original MNDO parametrization.

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Language(s): eng - English
 Dates: 1985-09-021985-09-021986-04
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: -
 Degree: -

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Title: Journal of Computational Chemistry
  Abbreviation : J. Comput. Chem.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: New York : Wiley
Pages: - Volume / Issue: 7 (2) Sequence Number: - Start / End Page: 213 - 218 Identifier: ISSN: 0192-8651
CoNE: https://pure.mpg.de/cone/journals/resource/954925489848