return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Energies of Hydrogen Bonds

PBEPBEultrafine_cp_opt/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) -266.026526 -76.380342 -189.636037 0.010147 26.6  kJ mol-1
Vibrational zero point energy (cm-1) 11951 4494 6989 -467 -5.6  kJ mol-1
Total         21.0  kJ mol-1