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Calculated Energies of Hydrogen Bonds

HF/TZVP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -264.790273 -188.828921 -76.056800 -0.095449 -250.6  kJ mol-1
Vibrational zero point energy (cm-1) 12819 7253 4574 -992 -11.9  kJ mol-1
Total         -262.5  kJ mol-1