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Calculated Energies of Hydrogen Bonds

B3LYP/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -266.333510 -189.843924 -76.466673 0.022913 60.2  kJ mol-1
Vibrational zero point energy (cm-1) 12483 7051 4503 -929 -11.1  kJ mol-1
Total         49.0  kJ mol-1