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Calculated Energies of Hydrogen Bonds

PBEPBE/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -231.279905 -76.380227 -154.890587 0.009092 23.9  kJ mol-1
Vibrational zero point energy (cm-1) 21804 4508 16729 -567 -6.8  kJ mol-1
Total         17.1  kJ mol-1