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Calculated Energies of Hydrogen Bonds

B3LYP/TZVP

Dimer H Donor H Acceptor comment
H2ONH3 Water Ammonia Dimer H2O Water NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -133.056430 -76.460622 -56.583710 0.012098 31.8  kJ mol-1
Vibrational zero point energy (cm-1) 0 4487 7255 11742 140.5  kJ mol-1
Total         172.2  kJ mol-1