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/STO-3G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -111.021934 -55.507277 -55.507277 0.007379 19.4  kJ mol-1
Vibrational zero point energy (cm-1) 15426 7381 7381 -663 -7.9  kJ mol-1
Total         11.4  kJ mol-1