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Theoretical energy data for contacts between nitro and


Model Compounds






Methodology | Problems

nitromethane imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -31.5 21.4 -3.5 -2.7 -11.1 -27.3
2 -23.9 15.3 -1.8 -1.2 -12.7 -24.4
3 -27.3 16.1 -2.8 -2023.1 -7.3 -23.6
4 -22.6 15.0 -2.4 -1.6 -8.3 -19.8
All


Ees : electrostatic energy.
Eer : exchange-repulsion energy.
Epol : polarisation-induction energy.
Ect : charge-transfer energy.
Edis : dispersion energy.




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