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Theoretical energy data for contacts between phosphonato and any C=O


Model Compounds






Methodology | Problems

methyl phosphonate acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -64.0 56.7 -22.6 -15.0 -15.2 -60.0
2 -51.1 28.2 -15.0 -7.0 -1223 -57.2
3 -31.6 21.7 -8.4 -5.5 -10.0 -33.9
All


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




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