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Structural and energetic metrics of the endo-TS1 and exo-TS1 transition structures optimized within a polarizable continuum model of CH2Cl2. Structural parameters correspond to those shown in Table 1.
| r1 (Å) | r2 (Å) | r3 (Å) | r4 (Å) | r5 (Å) |
iν‡ (cm-1) |
Erela | |
|---|---|---|---|---|---|---|---|
| endo-TS1 | 2.296 | 1.649 | 1.864 | 1.174 | 1.343 | -286 | 0.4 |
| exo-TS1 | 2.273 | 1.649 | 1.866 | 1.175 | 1.345 | -272 | 0.0 |
Relative computed gas phase [B3LYP/6-31+G(d,p)] energies in kcal/mol.
