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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 4.

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

T(K)	AM1		RM1		PM3		PDDG
T(K)	H	³H	H	³H	H	³H	H	³H
278	21.07 ± 3.71	10.50 ± 1.70	11.91 ± 2.27	8.23 ± 1.93	32.04 ± 10.51	14.32 ± 2.72	13.71 ± 0.99	9.11 ± 0.50
293	14.09 ± 2.20	8.09 ± 1.81	8.74 ± 1.46	6.63 ± 1.50	21.66 ± 6.08	10.55 ± 1.71	9.81 ± 0.56	7.21 ± 0.36
303	11.30 ± 1.63	6.98 ± 1.49	7.37 ± 1.14	5.86 ± 1.30	17.27 ± 4.39	8.86 ± 1.30	8.15 ± 0.41	6.31 ± 0.32
313	9.33 ± 1.25	6.13 ± 1.25	6.36 ± 0.91	5.26 ± 1.14	14.11 ± 3.25	7.60 ± 1.02	6.93 ± 0.31	5.61 ± 0.28