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Calculated Energies of Hydrogen Bonds

PBEPBEultrafine/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
H2OH2CO water formaldehyde dimer H2O Water H2CO Formaldehyde

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -190.805107 -76.380342 -114.417149 0.007616 20.0  kJ mol-1
Vibrational zero point energy (cm-1) 10679 4494 5553 -632 -7.6  kJ mol-1
Total         12.4  kJ mol-1