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- W2048687572 abstract "The density functional method of wB97xD in combination of 6-31+G** basis set was applied to the study of the heterodimers between hexahydro-1,3,5-trinitro-1,3,5-triazine and water. Three stable dimers were located. The binding energies have been corrected for the zero-point vibrational and basis set superposition errors. The largest corrected binding energy is 26.21 kJ/mol. Natural bond orbital analyses and frequency calculations were performed on each optimized structure. The thermodynamic properties of enthalpies, entropies and Gibbs free energies in the dimerization process were presented." @default.
- W2048687572 created "2016-06-24" @default.
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- W2048687572 date "2013-08-01" @default.
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- W2048687572 title "Density Functional Theory Study of Intermolecular Interaction between RDX and H<sub>2</sub>O" @default.
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- W2048687572 doi "https://doi.org/10.4028/www.scientific.net/amr.750-752.1848" @default.
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