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Calculated Energies of Hydrogen Bonds

PBEPBEultrafine_cp_opt/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.902801 -76.380342 -56.511368 0.011092 29.1  kJ mol-1
Vibrational zero point energy (cm-1) 12489 4494 7243 -752 -9.0  kJ mol-1
Total         20.1  kJ mol-1