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/6-31+G**

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) -265.928558 -76.348614 -189.567772 0.012173 32.0  kJ mol-1
Vibrational zero point energy (cm-1) 12021 4509 7022 -490 -5.9  kJ mol-1
Total         26.1  kJ mol-1