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