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 |