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Calculated Energies of Hydrogen Bonds

B3LYP_cp_opt/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) -266.320090 -189.841391 -76.464155 0.014545 38.2  kJ mol-1
Vibrational zero point energy (cm-1) 12516 7135 4523 -859 -10.3  kJ mol-1
Total         27.9  kJ mol-1