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Calculated Energies of Hydrogen Bonds

B3LYP/aug-cc-pVDZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.146119 -56.570799 -56.570799 0.004521 11.9  kJ mol-1
Vibrational zero point energy (cm-1) 14987 7243 7243 -500 -6.0  kJ mol-1
Total         5.9  kJ mol-1