Relative energies and optimized structures derived from DFT computation for molecule 1.
| Entry | 1 | 2 | 3 |
|---|---|---|---|
| Structure evaluated |
|
|
|
| Optimized structure |
|
|
|
| Relative energy (kcal mol−1) | 0.00 | +1.27 | +7.594 |
| C–O (Å) | 1.23 | 1.21 | 1.34 |
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