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Temperature dependence of the contribution of the recrossing transmission coefficients to the primary tritium KIEs, KIEγ, computed at different levels of theory.
| T (K) | RM1 | AM1 | PM3 | PDDG |
|---|---|---|---|---|
| 278 | 0.69 ± 0.10 | 0.79 ± 0.12 | 0.59 ± 0.07 | 0.63 ± 0.07 |
| 293 | 0.62 ± 0.09 | 0.69 ± 0.11 | 0.52 ± 0.06 | 0.58 ± 0.06 |
| 303 | 0.79 ± 0.11 | 0.67 ± 0.10 | 0.49 ± 0.06 | 0.62 ± 0.06 |
| 313 | 0.70 ± 0.12 | 0.66 ± 0.11 | 0.30 ± 0.03 | 0.88 ± 0.10 |
