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/aug-cc-pVDZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.815554 -56.404890 -56.404890 0.005775 15.2  kJ mol-1
Vibrational zero point energy (cm-1) 14975 7238 7238 -498 -6.0  kJ mol-1
Total         9.2  kJ mol-1