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85033063469
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note
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MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions by J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. A. Peterson, R. M. Pitzer, A. J. Stone, and P. R. Taylor.
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29
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84988058326
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SURVIBTM is a surface fitting and vibrational analysis program by L. B. Harding and W. C. Ermler; L. B. Harding and W. C. Ermler, J. Comput. Chem. 6, 13 (1985);
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Harding, L.B.1
Ermler, W.C.2
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31
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85033062081
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unpublished
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G. Gawboy (unpublished).
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Gawboy, G.1
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34
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85033054650
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Energy Levels of Polyatomic Transient Molecules
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Monograph No. 3
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as collected in M. E. Jacox, Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem. Ref. Data, Monograph No. 3.
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J. Phys. Chem. Ref. Data
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Jacox, M.E.1
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35
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85033039511
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note
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3 bond has a strong covalent component (making it a weak chemical bond rather than a strong intermolecular bond), the magnitude is small enough to warrant a brief investigation of the possible impact of basis set superposition error (BSSE). A counterpoise calculation was therefore carried out at the RCCSD(T)/cc-pVTZ level. It found an upper limit for BSSE of only 0.5 kcal/mol, which is small enough to justify omitting any further discussion of BSSE.
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36
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85033061787
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unpublished
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D. E. Woon (unpublished).
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Woon, D.E.1
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