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Optimization of parameters for semiempirical methods II. Applications
Abstract
MNDO/AM1‐type parameters for twelve elements have been optimized using a newly developed method for optimizing parameters for semiempirical methods. With the new method, MNDO‐PM3, the average difference between the predicted heats of formation and experimental values for 657 compounds is 7.8 kcal/mol, and for 106 hypervalent compounds, 13.6 kcal/mol. For MNDO the equivalent differences are 13.9 and 75.8 kcal/mol, while those for AM1, in which MNDO parameters are used for aluminum, phosphorus, and sulfur, are 12.7 and 83.1 kcal/mol, respectively. Average errors for ionization potentials, bond angles, and dipole moments are intermediate between those for MNDO and AM1, while errors in bond lengths are slightly reduced.
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Cites
Thermochemical Data of Pure Substances
Barin, I. (1995) · doi:10.1002/9783527619825 · Cited by 4,241
Cited by
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Formation of chiral morphologies through selective binding of amino acids to calcite surface steps
Orme, C. A., Noy, A., Wierzbicki, A., McBride, M. T., Grantham, M., Teng, H. H., Dove, P. M., & DeYoreo, J. J. (2001) · Nature · doi:10.1038/35081034 · Cited by 700
Christensen, A. S., Kubař, T., Cui, Q., & Elstner, M. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00584 · Cited by 446
Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction
Baiz, C. R., Błasiak, B., Bredenbeck, J., Cho, M., Choi, J.-H., Corcelli, S. A., Dijkstra, A. G., Feng, C.-J., Garrett-Roe, S., Ge, N.-H., et al. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00813 · Cited by 412
Metadata
- Authors
- Stewart, J. J. P.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1989-03
- Volume
- 10
- Issue
- 2
- Pages
- 221-264
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2155358697
- Cited by
- 3,748
- References
- 1
- FWCI
- 34.62
- Type
- journal article
- Language
- en
- Open access
- closed
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- Stewart, J. J. P. (1989). Optimization of parameters for semiempirical methods II. Applications. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.540100209
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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