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Calculated Energies of Hydrogen Bonds

B3LYPultrafine_cp/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 1 H2O Water HCOOH Formic acid to O-C

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -266.313601 -76.466198 -189.838782 0.008621 22.6  kJ mol-1
Vibrational zero point energy (cm-1) 12033 4510 7067 -456 -5.5  kJ mol-1
Total         17.2  kJ mol-1