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Calculated Energies of Hydrogen Bonds

MP2/6-311+G(3df,2pd)

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -265.814846 -189.474847 -76.323142 0.016857 44.3  kJ mol-1
Vibrational zero point energy (cm-1) 12458 7098 4510 -850 -10.2  kJ mol-1
Total         34.1  kJ mol-1