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Theoretical energy data for contacts between carbamate; trans,cis and water


Model Compounds






Methodology | Problems

methyl N-methylcarbamate water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -60.5 47.1 -5.7 -5.8 -11.7 -36.6
2 -42.0 29.1 -4.2 -4.0 -8.0 -29.1
All


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




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