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Calculated Energies of Hydrogen Bonds

PBEPBE/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -190.808594 -76.380227 -114.420083 0.008284 21.7  kJ mol-1
Vibrational zero point energy (cm-1) 10764 4508 5561 -695 -8.3  kJ mol-1
Total         13.4  kJ mol-1