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/aug-cc-pVQZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.960681 -56.477775 -56.477775 0.005131 13.5  kJ mol-1
Vibrational zero point energy (cm-1) 14904 7223 7223 -458 -5.5  kJ mol-1
Total         8.0  kJ mol-1