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Energies of HOMO, LUMO, E and LUMO-HOMO (ΔE) for the formation product through intermediate from R1 to P.
| S. No. | HOMO | LUMO | EHOMO | ELUMO | ΔE | E (au) |
|---|---|---|---|---|---|---|
| Reactant 1 (R1) |  |
 |
-0.30079 | -0.05767 | -0.24312 | -396.53 |
| Reactant (R2) |  |
 |
-0.26531 | -0.07827 | -0.18704 | -345.56 |
| Intermediate 1 (IM1) |  |
 |
-0.25135 | -0.10038 | -0.15097 | -665.68 |
| Reactant 3 (R3) |  |
 |
-0.24157 | -0.07293 | -0.16864 | -568.38 |
| Intermediate 2 (IM2) |  |
 |
-0.22644 | -0.08405 | -0.14239 | -1234.06 |
| Product (P) |  |
 |
-0.22767 | -0.09002 | -0.13765 | -1157.59 |
