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/STO-3G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -150.022712 -75.006136 -75.006136 0.010439 27.4  kJ mol-1
Vibrational zero point energy (cm-1) 9896 4414 4414 -1067 -12.8  kJ mol-1
Total         14.6  kJ mol-1