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Calculated Energies of Hydrogen Bonds

PBEPBE/3-21G

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) -264.405147 -75.886477 -188.488045 0.030625 80.4  kJ mol-1
Vibrational zero point energy (cm-1) 11951 4169 6819 -963 -11.5  kJ mol-1
Total         68.9  kJ mol-1