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Global reactivity descriptors of styrene monomer in vertical and adiabatic model, obtained using B3LYP.
| parameters/methods | vertical | adiabatic |
|---|---|---|
| μ CP (eV) | −3.763 | −3.787 |
| η (eV) | 4.490 | 4.319 |
| S (eV)−1 | 0.223 | 0.232 |
| ω (eV) | 1.577 | 1.660 |
| υ (eV)−1 | 0.634 | 0.602 |
| ∆N max | 0.838 | 0.877 |
