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Calculated Energies of Hydrogen Bonds

PBEPBE_cp/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) -192.016664 -76.380342 -115.630628 0.005695 15.0  kJ mol-1
Vibrational zero point energy (cm-1) 15990 4516 10816 -658 -7.9  kJ mol-1
Total         7.1  kJ mol-1