TABLE 3.
PBE/DGDZVP relative energies computed for all investigated models in gas phase.
| |ΔE|(kcal/mol) | |
|---|---|
| Model 1 | 0.00 |
| Model 2 | 0.47 |
| Model 3 | 0.82 |
| Model 4 | 6.33 |
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