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=FULL/6-31G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.241817 -76.114212 -76.114212 0.013393 35.2  kJ mol-1
Vibrational zero point energy (cm-1) 9527 4347 4347 -833 -10.0  kJ mol-1
Total         25.2  kJ mol-1