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

MP2_cp/3-21G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -131.701371 -75.707801 -55.983181 0.010389 27.3  kJ mol-1
Vibrational zero point energy (cm-1) 12432 4243 7236 -954 -11.4  kJ mol-1
Total         15.9  kJ mol-1