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

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -56.219076 -56.456100 -56.456100 -56.693124 -148847.8  kJ mol-1
Vibrational zero point energy (cm-1) 14906 7231 7231 -444 -5.3  kJ mol-1
Total         -148853.1  kJ mol-1