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

PBEPBE/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.027331 -56.510770 -56.510770 0.005792 15.2  kJ mol-1
Vibrational zero point energy (cm-1) 14983 7253 7253 -478 -5.7  kJ mol-1
Total         9.5  kJ mol-1