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_cp/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.865076 -115.529008 -76.328992 0.007076 18.6  kJ mol-1
Vibrational zero point energy (cm-1) 0 10849 4478 15327 183.3  kJ mol-1
Total         201.9  kJ mol-1