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For example, reported scaling factors for DFT methods with the 6-31G(d) basis set are 0.9833 for S-VWN and 0.9945 for B-LYP. By contrast, the scale factors for conventional methods are 0.8953, 0.9427, and 0.9537 for Hartree-Fock, MP2, and QCISD, respectively (from Refs. 7,8).
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85034138940
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note
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Sadlej's polarized electric property basis set was obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0 Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352 (http://www.emsl.pnl.gov:2080/forms/basisform.html).
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The supplementary material is available on the world wide web at
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The supplementary material is available on the world wide web at: http:// www.chem.wayne.edu/schlegel/supp-mat/
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85034133478
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49
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Elsevier, Amsterdam, state that "the difficulties of measuring experimental Raman intensities are considerably greater" than for infrared intensities
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