Open Access
Table A.2
Energetics (kJ mol−1) of the stationary points optimized at BHLYP-D3(BJ)/6-311++G(d,p), together with the frequencies of the transition states (cm−1).
| OPT: BHLYP-D3(BJ)/6-311++G(d,p) | ||
|---|---|---|
| E | iv | |
| React. I | -306.5101581 | |
| TS I | -306.5101000 | -26.1495 |
| Prod. I | -306.6472250 | |
| React. II | -306.5106910 | |
| TS II | -306.5098973 | -32.8207 |
| Prod. II | -306.6377604 | |
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