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Calculated Energies of Hydrogen Bonds

PBEPBEultrafine_cp_opt/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
H2OCH3OH water methanol dimer H2O Water CH3OH Methyl alcohol

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -192.019512 -76.380342 -115.630627 0.008544 22.4  kJ mol-1
Vibrational zero point energy (cm-1) 15904 4494 10766 -644 -7.7  kJ mol-1
Total         14.7  kJ mol-1