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Calculated Energies of Hydrogen Bonds

PBEPBE/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.902926 -76.380227 -56.510770 0.011930 31.3  kJ mol-1
Vibrational zero point energy (cm-1) 0 4508 7253 11761 140.7  kJ mol-1
Total         172.0  kJ mol-1