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Calculated Energies of Hydrogen Bonds

MP2/3-21G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -263.782183 -188.024157 -75.707801 0.050225 131.9  kJ mol-1
Vibrational zero point energy (cm-1) 12489 6818 4243 -1428 -17.1  kJ mol-1
Total         114.8  kJ mol-1