return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Energies of Hydrogen Bonds

HF/LANL2DZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.203247 -76.010928 -56.180411 0.011909 31.3  kJ mol-1
Vibrational zero point energy (cm-1) 12608 4474 7174 -959 -11.5  kJ mol-1
Total         19.8  kJ mol-1