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Calculated Energies of Hydrogen Bonds

HF/daug-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) -264.920095 -188.839506 -76.061298 0.019291 50.6  kJ mol-1
Vibrational zero point energy (cm-1) 12538 7210 4563 -765 -9.2  kJ mol-1
Total         41.5  kJ mol-1