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231224s2013 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23112
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|a pubmed24n0736.xml
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|a (DE-627)NLM220756805
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|a (NLM)22949382
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|a DE-627
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|a eng
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|a Liu, Yuan
|e verfasserin
|4 aut
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|a Appropriate description of intermolecular interactions in the methane hydrates
|b an assessment of DFT methods
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|c 2013
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 29.04.2013
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|a Date Revised 21.11.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2012 Wiley Periodicals, Inc.
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|a Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and various basis sets in describing the noncovalent interactions in MH. The functionals under investigation include the conventional GGA, meta-GGA, and hybrid functionals (PBE, PW91, TPSS, TPSSh, B3LYP, and X3LYP), long-range corrected functionals (ωB97X, ωB97, LC-ωPBE, CAM-B3LYP, and LC-TPSS), the newly developed Minnesota class functionals (M06-L, M06-HF, M06, and M06-2X), and the dispersion-corrected density functional theory (DFT) (DFT-D) methods (B97-D, ωB97X-D, PBE-TS, PBE-Grimme, and PW91-OBS). We found that the conventional functionals are not suitable for MH, notably, the widely used B3LYP functional even predicts repulsive interaction between CH(4) and (H(2)O)(6) cluster. M06-2X is the best among the M06-Class functionals. The ωB97X-D outperforms the other DFT-D methods and is recommended for accurate first-principles calculations of MH. B97-D is also acceptable as a compromise of computational cost and precision. Considering both accuracy and efficiency, B97-D, ωB97X-D, and M06-2X functional with 6-311++G(2d,2p) basis set without basis set superposition error (BSSE) correction are recommended. Though a fairly large basis set (e.g., aug-cc-pVTZ) and BSSE correction are necessary for a reliable MP2 calculation, DFT methods are less sensitive to the basis set and BSSE correction if the basis set is sufficient (e.g., 6-311++G(2d,2p)). These assessments provide useful guidance for choosing appropriate methodology of first-principles simulation of MH and related systems. © 2012 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Research Support, U.S. Gov't, Non-P.H.S.
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|a Water
|2 NLM
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|a 059QF0KO0R
|2 NLM
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|a Methane
|2 NLM
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|a OP0UW79H66
|2 NLM
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|a Zhao, Jijun
|e verfasserin
|4 aut
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|a Li, Fengyu
|e verfasserin
|4 aut
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|a Chen, Zhongfang
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 34(2013), 2 vom: 15. Jan., Seite 121-31
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:34
|g year:2013
|g number:2
|g day:15
|g month:01
|g pages:121-31
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|u http://dx.doi.org/10.1002/jcc.23112
|3 Volltext
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