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_opt/6-31+G**

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 2 H2O Water HCOOH Formic acid to O=C

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -265.931711 -76.348614 -189.567772 0.015326 40.2  kJ mol-1
Vibrational zero point energy (cm-1) 12162 4509 7022 -632 -7.6  kJ mol-1
Total         32.7  kJ mol-1