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

B3LYP_cp_opt/6-311+G(3df,2pd)

Dimer H Donor H Acceptor comment
H2ONH3 Water Ammonia Dimer H2O Water NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -133.061258 -76.464155 -56.587555 0.009548 25.1  kJ mol-1
Vibrational zero point energy (cm-1) 12507 4523 7239 -746 -8.9  kJ mol-1
Total         16.1  kJ mol-1