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Calculated Energies of Hydrogen Bonds

PBEPBE/Def2TZVPP

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) -266.035940 -76.380227 -189.641096 0.014618 38.4  kJ mol-1
Vibrational zero point energy (cm-1) 12178 4508 7005 -665 -8.0  kJ mol-1
Total         30.4  kJ mol-1