《Table 2 Comparison of AIM charges, obtained from different types of EEM methods, with the results c

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《基于电负性均衡理论快速计算多肽分子中原子电荷的新方法（英文）》

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All values are in eV.N is the number of atoms of each type in the test molecule.R being the square of the correlation coefficient，DEV and M being the average and maximum absolute deviations，respectively.b–d Original EEM，Modified EEM，and Present EEM de

Plots A3 and B3 in Fig.8 show the correlations between the AIM charges obtained from the EEM method proposed in this work and B3LYP/6-31+G（d，p）calculations for a set of two test molecules，respectively.For comparison，the AIM charges，calculated from original EEM and modified EEM methods，are also compared with the DFT-AIM charges at the same level as shown in plots A1 and B1，and A2 and B2，respectively.The corresponding calibrated results，i.e.，the correlation coefficients R，the average and maximum absolute deviations，are listed in Table 2.