|
Theoretical energy data for contacts between 1,2,4-triazole and carboxylate |
|
Interaction Energies (kJ/mol) |
Minima |
Ees |
Eer |
Epol |
Ect |
Edis |
Etotal |
1 |
-156.2 |
102.0 |
-36.7 |
-21.5 |
-22023.1 |
-134.7 |
2 |
-132.9 |
95.1 |
-30.1 |
-19.5 |
-21.4 |
-108.9 |
All |
Ees |
: |
electrostatic energy. |
Eer |
: |
exchange-repulsion energy. |
Epol |
: |
polarisation-induction energy. |
Ect |
: |
charge-transfer energy. |
Edis |
: |
dispersion energy. |
|
|