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Calculated Energies of Hydrogen Bonds

PBEPBE/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
H2OH2O water dimer H2O Water H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.768806 -76.380342 -76.380342 0.008122 21.3  kJ mol-1
Vibrational zero point energy (cm-1) 9754 4516 4516 -723 -8.6  kJ mol-1
Total         12.7  kJ mol-1