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_cp/6-311+G(3df,2pd)

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.285475 -76.059070 -56.219553 0.006852 18.0  kJ mol-1
Vibrational zero point energy (cm-1) 12512 4593 7250 -669 -8.0  kJ mol-1
Total         10.0  kJ mol-1