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=FULL/3-21G*

Dimer H Donor H Acceptor comment
NH3NH3 Ammonia Dimer NH3 Ammonia NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -111.981984 -55.984953 -55.984953 0.012079 31.7  kJ mol-1
Vibrational zero point energy (cm-1) 15057 7187 7187 -682 -8.2  kJ mol-1
Total         23.6  kJ mol-1