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Calculated Energies of Hydrogen Bonds

HF/6-311+G(3df,2p)

Dimer H Donor H Acceptor comment
HCOOHH2O Formic acid water dimer HCOOH Formic acid H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -264.913099 -188.835015 -76.058293 0.019791 52.0  kJ mol-1
Vibrational zero point energy (cm-1) 12671 7263 4610 -798 -9.5  kJ mol-1
Total         42.4  kJ mol-1