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Calculated Energies of Hydrogen Bonds

B3LYPultrafine_cp/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
H2OCH3OCH3 water dimethylether dimer H2O Water CH3OCH3 Dimethyl ether

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -231.564606 -76.466198 -155.093128 0.005279 13.9  kJ mol-1
Vibrational zero point energy (cm-1) 21955 4510 16837 -608 -7.3  kJ mol-1
Total         6.6  kJ mol-1