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Calculated Energies of Hydrogen Bonds

B3LYP/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -231.571153 -76.466673 -155.096206 0.008274 21.7  kJ mol-1
Vibrational zero point energy (cm-1) 21863 4503 16774 -586 -7.0  kJ mol-1
Total         14.7  kJ mol-1