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Table 1 Summary information about published EEM parameters evaluated in this study

From: High-quality and universal empirical atomic charges for chemoinformatics applications

QM theory Level + basis set Charge calc. scheme EEM parameter set name Published by Elements and bond orders included\(^\dag\)
HF/STO-3G MPA Baek1991 Baekelandt et al. [56] C, O, N, H, P, Al, Si
   Svob2007_cbeg2 Svobodova et al. [49] C1, C2, O, N1, N2, H, S1
   Svob2007_cmet2 Svobodova et al. [49] C1, C2, O, N1, N2, H, S1, Fe, Zn
   Svob2007_chal2 Svobodova et al. [49] C1, C2, O, N1, N2, H, S1, Br, Cl, F, I
   Svob2007_hm2 Svobodova et al. [49] C1, C2, O, N1, N2, H, S1, F, Cl, Br, I, Fe, Zn
HF/6-31G* MK Jir2008_hf Jirouskova et al. [57] C1, C2, O, N1, N2, H, S1, F, Cl, Br, Zn
B3LYP/6-31G* MPA Bult2002_mpa Bultinck et al. [58] C, O, N, H, F
  NPA Bult2002_npa Bultinck et al. [58] C, O, N, H, F
   Ouy2009\(^\ddag\) Ouyang et al. [59] C, O, N, H
   Ouy2009_elem Ouyang et al. [59] C, O, N, H
  Hir. Bult2002_hir Bultinck et al. [58] C, O, N, H, F
  MK Bult2002_mk Bultinck et al. [58] C, O, N, H, F
   Jir2008_mk Jirouskova et al. [57] C1, C2, O, N1, N2, H, S1, F, Cl, Br, Zn
  CHELPG Bult2002_che Bultinck et al. [58] C, O, N, H, F
  AIM Bult2004_aim Bultinck et al. [60] C, O, N, H, F
  1. An element symbol with no further information (e.g., C) means that the EEM parameters are available for this element bound by all possible bond orders. The element symbol followed by a number (e.g., C1) means that the EEM parameters are only available for this element bound by a bond with an order described using this number
  2. For this parameter set, C1 represents sp\(^3\) hybridization, C2 sp\(^2\) hybridization, C3 sp hybridization, etc.