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Calculated Energies of Hydrogen Bonds

PBEPBE/Def2TZVPP

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) -319.694888 -169.779468 -149.890665 0.024755 65.0  kJ mol-1
Vibrational zero point energy (cm-1) 22377 9537 12227 -613 -7.3  kJ mol-1
Total         57.7  kJ mol-1