Skip to main content

Table 4 Quality criteria of our EEM parameter sets

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

EEM parameter set name

Relevant QM charges

R2

RMSD

\({{\bar{\Delta }}}\)

Cheminf_b3lyp_mpa

B3LYP/6-311G/MPA

0.9007

0.1038

0.0727

Cheminf_b3lyp_npa

B3LYP/6-311G/NPA

0.9651

0.0746

0.0540

Cheminf_b3lyp_aim

B3LYP/6-311G/AIM

0.9499

0.0785

0.0558

Cheminf_hf_mpa

HF/6-311G/MPA

0.9178

0.1125

0.0776

Cheminf_hf_npa

HF/6-311G/NPA

0.9633

0.0805

0.0574

Cheminf_hf_aim

HF/6-311G/AIM

0.9441

0.0919

0.0651