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Calculated Energies of Hydrogen Bonds

PBEPBE_cp/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) -266.025100 -76.380342 -189.636037 0.008721 22.9  kJ mol-1
Vibrational zero point energy (cm-1) 12015 4516 7022 -477 -5.7  kJ mol-1
Total         17.2  kJ mol-1