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Calculated Energies of Hydrogen Bonds

PBEPBE/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
HCONH2CN2H4 formamide aminomethanimine dimer CHONH2 formamide NHCHNH2 aminomethanimine both are donors

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -319.688307 -169.775645 -149.888714 0.023948 62.9  kJ mol-1
Vibrational zero point energy (cm-1) 22466 9572 12257 -637 -7.6  kJ mol-1
Total         55.3  kJ mol-1