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

B3LYP_cp/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
HCOOHH2O Formic acid water dimer HCOOH Formic acid H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -266.324986 -189.838782 -76.466198 0.020006 52.5  kJ mol-1
Vibrational zero point energy (cm-1) 12496 7067 4510 -919 -11.0  kJ mol-1
Total         41.5  kJ mol-1