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Calculated Energies of Hydrogen Bonds

B3LYP_cp/6-31+G**

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -192.175798 -76.434049 -115.734872 0.006877 18.1  kJ mol-1
Vibrational zero point energy (cm-1) 16049 4505 10842 -703 -8.4  kJ mol-1
Total         9.6  kJ mol-1