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Calculated Energies of Hydrogen Bonds

PBEPBE/3-21G

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 2 H2O Water HCOOH Formic acid to O=C

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -264.406036 -75.886477 -188.488045 0.031513 82.7  kJ mol-1
Vibrational zero point energy (cm-1) 12071 4169 6819 -1083 -13.0  kJ mol-1
Total         69.8  kJ mol-1