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Calculated Energies of Hydrogen Bonds

HF_cp/3-21G

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) -263.289496 -75.585960 -187.688680 0.014856 39.0  kJ mol-1
Vibrational zero point energy (cm-1) 12286 4327 7040 -920 -11.0  kJ mol-1
Total         28.0  kJ mol-1