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


Model Compounds






Methodology | Problems

methyl N-methylcarbamate methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -61.9 51.7 -6.2 -6.5 -14.8 -37.8
2 -42.8 31.5 -4.7 -4.3 -9.7 -29.9
3 -31.2 23.9 -4.1 -3.6 -8.5 -23.6
4 -20.5 21.6 -1.9 -2023.1 -10.0 -13.1
All


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




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