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Calculated Energies of Hydrogen Bonds

CCSD(T)_cp/3-21G

Dimer H Donor H Acceptor comment
NH3NH3 Ammonia Dimer NH3 Ammonia NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -55.870879 -55.997754 -55.997754 -56.124630 -147355.2  kJ mol-1
Vibrational zero point energy (cm-1) 15639 7352 7352 -934 -11.2  kJ mol-1
Total         -147366.4  kJ mol-1