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Calculated Energies of Hydrogen Bonds

CCD/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.672399 -76.332297 -76.332297 0.007805 20.5  kJ mol-1
Vibrational zero point energy (cm-1) 9803 4550 4550 -703 -8.4  kJ mol-1
Total         12.1  kJ mol-1