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Calculated Energies of Hydrogen Bonds

B3LYPultrafine/TZVP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.930793 -76.460622 -76.460622 0.009548 25.1  kJ mol-1
Vibrational zero point energy (cm-1) 9695 4478 4478 -739 -8.8  kJ mol-1
Total         16.2  kJ mol-1