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Calculated Energies of Hydrogen Bonds

B3LYP/cc-pVQZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -133.071607 -76.469646 -56.591409 0.010552 27.7  kJ mol-1
Vibrational zero point energy (cm-1) 12536 4527 7278 -730 -8.7  kJ mol-1
Total         19.0  kJ mol-1