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Calculated Energies of Hydrogen Bonds

HF/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) -264.928342 -188.845094 -76.063178 0.020070 52.7  kJ mol-1
Vibrational zero point energy (cm-1) 12601 7239 4585 -777 -9.3  kJ mol-1
Total         43.4  kJ mol-1