| Harmonic vibrational frequencies: Scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets. | |
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MedLine Citation:
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PMID: 21598273 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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Scale factors for (a) low (<1000 cm(-1) ) and high harmonic vibrational frequencies, (b) thermal contributions to enthalpy and entropy, and (c) zero-point vibrational energies have been determined for five hybrid functionals (B3P86, B3PW91, PBE1PBE, BH&HLYP, MPW1K), five pure functionals (BLYP, BPW91, PBEPBE, HCTH93, and BP86), four hybrid meta functionals (M05, M05-2X, M06, and M06-2X) and one double-hybrid functional (B2GP-PLYP) in combination with the correlation consistent basis sets [cc-pVnZ and aug-cc-pVnZ, n = D(2),T(3),Q(4)]. Calculations for vibrational frequencies were carried out on 41 organic molecules and an additional set of 22 small molecules was used for the zero-point vibrational energy scale factors. Before scaling, approximately 25% of the calculated frequencies were within 3% of experimental frequencies. Upon application of the derived scale factors, nearly 90% of the calculated frequencies deviated less than 3% from the experimental frequencies for all of the functionals when the augmented correlation consistent basis sets were used. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011. |
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Authors:
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Marie L Laury; Scott E Boesch; Ian Haken; Pankaj Sinha; Ralph A Wheeler; Angela K Wilson |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-5-19 |
Journal Detail:
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Title: Journal of computational chemistry Volume: - ISSN: 1096-987X ISO Abbreviation: - Publication Date: 2011 May |
Date Detail:
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Created Date: 2011-5-20 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9878362 Medline TA: J Comput Chem Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Copyright © 2011 Wiley Periodicals, Inc. |
Affiliation:
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Department of Chemistry, University of North Texas, Denton, Texas 76203-5070. |
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