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. 2021 Jul 13;17(8):5379–5391. doi: 10.1021/acs.jctc.1c00374

Figure 11.

Figure 11

Effect of ignoring ΔEIE values outside 3σIE when calculating TΔSIE, according to Gaussian simulations. “True” is the analytical result, whereas “Truncated” is the results obtained from IE, using eq 3 and ignoring ΔEIE values that deviate by more than 3σIE from the average. “Difference” is the difference between the two curves, that is, the error caused by the cutoff.