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

PBEPBE/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 1 H2O Water HCOOH Formic acid to O-C

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -266.026632 -76.380342 -189.636037 0.010253 26.9  kJ mol-1
Vibrational zero point energy (cm-1) 12015 4516 7022 -477 -5.7  kJ mol-1
Total         21.2  kJ mol-1