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. Author manuscript; available in PMC: 2018 Mar 14.
Published in final edited form as: J Chem Theory Comput. 2017 Feb 22;13(3):1375–1388. doi: 10.1021/acs.jctc.6b01032

Table 3.

Temperature dependence of the recrossing transmission coefficient, γ, for the protium and tritium transfer computed at different levels of theory.

T(K) AM1 RM1 PM3 PDDG
H 3H H 3H H 3H H 3H
278 0.62 ± 0.04 0.79 ± 0.07 0.57 ± 0.03 0.83 ± 0.08 0.33 ± 0.02 0.56 ± 0.03 0.47 ± 0.02 0.75 ± 0.05
293 0.55 ± 0.03 0.79 ± 0.07 0.53 ± 0.03 0.85 ± 0.08 0.21 ± 0.01 0.41 ± 0.02 0.34 ± 0.02 0.60 ± 0.03
303 0.53 ± 0.03 0.79 ± 0.07 0.60 ± 0.04 0.76 ± 0.06 0.31 ± 0.02 0.64 ± 0.04 0.46 ± 0.02 0.74 ± 0.04
313 0.56 ± 0.04 0.85 ± 0.08 0.58 ± 0.04 0.83 ± 0.08 0.16 ± 0.01 0.53 ± 0.03 0.47 ± 0.02 0.53 ± 0.03