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Calculated Energies of Hydrogen Bonds

PBEPBE/6-311+G(3df,2pd)

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) -266.024235 -76.378111 -189.638136 0.007988 21.0  kJ mol-1
Vibrational zero point energy (cm-1) 12187 4529 7092 -566 -6.8  kJ mol-1
Total         14.2  kJ mol-1