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

Figure 4.

Figure 4

Number of snapshots (N) needed to converge the IE and C2 entropies within 4 kJ/mol of the analytical result with 95% confidence, assuming that the ΔEIE energies follow a Gaussian distribution.