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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

Figure 3.

Figure 3

A) Temperature dependence of QM/MM KIEs obtained with five semiempirical methods: RM1 (red squares), AM1 (grey squares), PM3 (purple squares) and PDDG (green squares); and B) the corresponding values after correction at M06-2X DFT level. Experimental KIEs (from reference 25) are reported as black squares in both panels and previous theoretical results (from reference 77) as blue squares in panel A. Experimental errors and theoretical standard deviations are reported as bars on each point. Linear regressions on each set of data are presented for comparison purposes.