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Calculated Energies of Hydrogen Bonds

PBEPBEultrafine/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) -266.039343 -189.636037 -76.380342 0.022963 60.3  kJ mol-1
Vibrational zero point energy (cm-1) 12406 6989 4494 -923 -11.0  kJ mol-1
Total         49.2  kJ mol-1