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Calculated Energies of Hydrogen Bonds

PBEPBE_cp_opt/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) -231.276079 -76.380342 -154.887463 0.008273 21.7  kJ mol-1
Vibrational zero point energy (cm-1) 21908 4516 16794 -599 -7.2  kJ mol-1
Total         14.6  kJ mol-1