Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94

Journal of Computational Chemistry

Volumn 17, Issue 5-6, 1996, Pages 553-586

  Halgren, Thomas A ^a  

^a MERCK RESEARCH LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0011143599     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199604)17:5/6<553::AID-JCC3>3.0.CO;2-T     Document Type: Article

References (144)

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125. These comparisons were made by expressing the normal coordinates in the redundant internal coordinate framework using code developed by Dr. Robert B. Nachbar of the Merck Research Laboratoreis. We thank Dr. Nachbar for making his code available.
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135. The MMFF94 parameters are included in Appendix B in the Supplementary Material for part I (ref. 1) and are available in computer-readable ASCII format.
136. Appendix A is available in Supplementary Material (see footnote * on the first page of this article).
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141. For a recent example of a significant experimental error that was corrected on the basis of information from ab initio calcaultions, including calculations at the MP2/6-31G* level used in the present work, see: B. J Smith and L. Radom, J. Am. Chem. Soc., 112, 7525-7528 (1990).
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144. For early studies examining the accuracy of MP2 calculations, see: W. J. Hehre, L. Radom, P. v. R Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley. New York, 1986, Chapter 6; D. J. DeFrees, B. A. Levi, S. K. Pollack, W. J. Hehre, J. S. Binkley, and J. A. Pople, J. Am. Chem. Soc., 101, 4085-4089 (1979).