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Table 2
Intermediate and transition state energies relative to starting materials for second substitution of c-C3HC2H and c-C3HCN to form c-C3 (C2 H)2 and c-C3 (CN)2.
| Product | Erel I1 (Cs) | Erel,I1(C1) | Erel, I2 (Cs) | Erel I2 (C2v) | Erel, TSI1 | Erel TSI2 |
|---|---|---|---|---|---|---|
| c-C3 (C2 H)2 | –67.53 | –70.61 | –80.85 | –85.27 | –39.92 | –80.31 |
| c-C3 (CN)2 | –61.40 | –62.25 | –71.07 | –77.67 | –22.43 | –70.75 |
| ΔEexit, I1 (Cs) | ΔEexit,I1(C1) | ΔEexit, I2 (Cs) | ΔEexit, I2 (C2v) | |||
| c-C3 (C2 H)2 | 40.69 | 43.77 | 54.01 | 58.43 | ||
| c-C3 (CN)2 | 48.25 | 49.10 | 57.91 | 64.51 | ||
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