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Calculated Energies of Hydrogen Bonds

MP2_cp_opt/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) -265.821097 -76.328992 -189.479997 0.012108 31.8  kJ mol-1
Vibrational zero point energy (cm-1) 0 4478 7006 11483 137.4  kJ mol-1
Total         169.2  kJ mol-1