return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Hydrogen bonds

Calculated Energies of Hydrogen Bonds

MP2=FULL/TZVP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.872318 -56.433252 -56.433252 0.005815 15.3  kJ mol-1
Vibrational zero point energy (cm-1) 15075 7291 7291 -494 -5.9  kJ mol-1
Total         9.4  kJ mol-1