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The interaction potential energies of water–water and water–methane in structure-I unit cell of methane hydrate are calculated from 2.1 to 8.0Å using density functional theory (DFT) B3LYP/TZVP. The curves of potential energies are corrected for basis set superposition error (BSSE) and dispersion interaction using a 4-term L–J (4,6–8,12) correction equation, which is derived from CCSD(T)/cc-pVTZ calculations...
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