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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