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Theoretical energy data for contacts between monoanionic phosphato; major conformer and alcohol OH


Model Compounds






Methodology | Problems

methyl phosphate methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -78.3 53.0 -10.3 -9.4 -18.2 -63.3
2 -76.1 47.7 -13.5 -9.4 -11.7 -63.1
3 -60.3 36.1 -9.9 -6.7 -10.3 -51.1
4 -58.7 32.6 -9.0 -6.2 -8.7 -49.9
5 -51.5 37.3 -7.9 -5.6 -14.1 -41.7
All


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




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