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Calculated Energies of Hydrogen Bonds

MP2/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -265.822654 -189.479997 -76.328992 0.013665 35.9  kJ mol-1
Vibrational zero point energy (cm-1) 0 7006 4478 11483 137.4  kJ mol-1
Total         173.2  kJ mol-1