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Calculated Energies of Hydrogen Bonds

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

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) -264.904605 -76.059070 -188.843165 0.002369 6.2  kJ mol-1
Vibrational zero point energy (cm-1) 12274 4593 7307 -374 -4.5  kJ mol-1
Total         1.7  kJ mol-1