Reference Energies in Semiempirical Parametrizations

Hicks, Martin G.; Thiel, Walter

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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

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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: Submitted: 1985-09-02Accepted: 1985-09-02Date issued: 1986-04

Publication Status: Issued

Pages: 6

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Rev. Type: Peer

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Title: Journal of Computational Chemistry

Abbreviation : J. Comput. Chem.

Source Genre: Journal

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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