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- W2548149265 abstract "Electronic, geometrical, vibrational and energetic characteristics of the ice I TDT fragment consisted of dodecahedron H2O[512] (D) fused with two tetrakaidecahedrons H2O[51262] (T) and of the TDT cluster with three encapsulated CH4 molecules (3CH4·TDT) were calculated using a DFT/B97-D/6-311++G(2d,2p) approach. Binding energies, hydrogen bonding energies, energies of encapsulation of methane molecules into small D- and large T-cages of the TDT fragment, energies of frontier orbitals, the translational and librational frequencies, as well as the intramolecular vibrations of methane within the cages of different sizes were studied. Similar characteristics of isolated D- and T-cages and clathrates CH4·D and CH4·T were studied as function of compression/expansion of their oxygen skeletons using DFT/B97-D, LC-B3LYP, B3LYP-D2 methods." @default.
- W2548149265 created "2016-11-11" @default.
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- W2548149265 date "2017-03-01" @default.
- W2548149265 modified "2023-09-23" @default.
- W2548149265 title "Structure and energetic characteristics of methane hydrates. From single cage to triple cage: A DFT-D study" @default.
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- W2548149265 doi "https://doi.org/10.1016/j.molstruc.2016.10.093" @default.
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