Review Article
Quantum Instanton Evaluations of the Thermal Rate Constants for
Complex Systems
Table 3
The kinetic isotope effects (KIEs) at different temperatures. CVT is the CVT/CD-SCSAG values from [
50].
| T (K) | QI KIE (R1/R2) | CVT KIE (R1/R2) | QI KIE (R1/R3) | CVT KIE (R1/R3) |
| 200 | 0.56 | 0.69 | 30.10 | 33.60 | 300 | 0.73 | 0.71 | 8.57 | 9.81 | 400 | 0.77 | 0.76 | 4.39 | 5.07 | 500 | 0.85 | 0.81 | 3.11 | 3.46 | 600 | 0.90 | 0.84 | 2.41 | 2.72 | 700 | 0.92 | 0.86 | 2.15 | 2.32 | 800 | 0.94 | | 1.78 | | 900 | 0.94 | | 1.68 | | 1000 | 0.95 | 0.90 | 1.64 | 1.80 |
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