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

HF_cp/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
H2OH2O water dimer H2O Water H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.128228 -76.061203 -76.061203 0.005822 15.3  kJ mol-1
Vibrational zero point energy (cm-1) 9793 4592 4592 -608 -7.3  kJ mol-1
Total         8.0  kJ mol-1