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0345244456
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note
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The former stabilizing energy comes from three C-H⋯N hydrogen bonds. In a model methyl cyanate dimer, the hydrogen bond stabilizing energy is -6.2 kcal/mol withB3-LYP/6-311+G(2d, p)//RHF/ 6-311G*. The energy, 3 × (-6.2), is close to -19.1 kcal/mol of RHF/ 3-21G*.
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