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 |