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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 9.

Temperature dependence of averaged DAD, Cd-Ca, at the TS computed at different Levels of theory. All values are reported in Å.

T (K) RM1 AM1 PM3 PDDG
Cd-Ca
278 2.72 ± 0.06 2.88 ± 0.07 2.86 ± 0.07 2.78 ± 0.06
293 2.79 ± 0.06 2.87 ± 0.07 2.88 ± 0.07 2.83 ± 0.06
303 2.80 ± 0.06 2.89 ± 0.07 2.83 ± 0.07 2.80 ± 0.07
313 2.80 ± 0.06 2.89 ± 0.07 2.84 ± 0.07 2.81 ± 0.07