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/Def2TZVPP

Dimer H Donor H Acceptor comment
CH3OHH2O methanol water dimer CH3OH Methyl alcohol H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.854328 -115.521986 -76.323532 0.008810 23.1  kJ mol-1
Vibrational zero point energy (cm-1) 15905 10878 4506 -521 -6.2  kJ mol-1
Total         16.9  kJ mol-1