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/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
H2OCH3OCH3 water dimethylether dimer H2O Water CH3OCH3 Dimethyl ether

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -231.274335 -76.380342 -154.887463 0.006530 17.1  kJ mol-1
Vibrational zero point energy (cm-1) 21807 4494 16714 -598 -7.2  kJ mol-1
Total         10.0  kJ mol-1