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Yuan Liu, Jijun Zhao, Fengyu Li and Zhongfang Chen Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods Journal of Computational Chemistry 34

Article first published online: 5 SEP 2012 | DOI: 10.1002/jcc.23112

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M06-2X and ωB97X-D combined with augcc- pVQZ basis set (either with or without BSSE correction) give rather accurate description of the EHB and EvdW in methane hydrate. However, using 6- 311++G(2d, 2p) basis set, B97-D without BSSE correction, M06-2X and ωB97X-D with or without BSSE correction are suffi- cient for describing the EHB and EvdW in methane hydrate. Considering both computational cost and accuracy, the recommendations are B97-D, M06-2X and ωB97X-D combined with 6-311++G(2d,2p) basis set without BSSE correction.

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