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Calculated Energies of Hydrogen Bonds

CCSD(T)/aug-cc-pVQZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.735304 -76.363587 -76.363587 0.008129 21.3  kJ mol-1
Vibrational zero point energy (cm-1) 9764 4529 4529 -706 -8.4  kJ mol-1
Total         12.9  kJ mol-1