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Calculated Energies of Hydrogen Bonds

PBEPBEultrafine_cp/aug-cc-pVTZ

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) -266.028592 -76.380342 -189.636037 0.012213 32.1  kJ mol-1
Vibrational zero point energy (cm-1) 12107 4494 6989 -624 -7.5  kJ mol-1
Total         24.6  kJ mol-1