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

PBEPBEultrafine_cp_opt/6-31+G**

Dimer H Donor H Acceptor comment
H2OCH3OH water methanol dimer H2O Water CH3OH Methyl alcohol

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.948292 -76.348614 -115.590032 0.009646 25.3  kJ mol-1
Vibrational zero point energy (cm-1) 16056 4509 10823 -724 -8.7  kJ mol-1
Total         16.7  kJ mol-1