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Calculated Energies of Hydrogen Bonds

B3LYP/3-21G

Dimer H Donor H Acceptor comment
H2OH2CO water formaldehyde dimer H2O Water H2CO Formaldehyde

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -189.854848 -75.973965 -113.861433 0.019451 51.1  kJ mol-1
Vibrational zero point energy (cm-1) 10953 4182 5646 -1125 -13.5  kJ mol-1
Total         37.6  kJ mol-1