Paper in Journal of Cheminformatics

Radka Svobodová, Ph.D. (email)

Description of EEM method and its parameterization is covered by this document.

EEM parameters were calculated for the following QM methods:

• HF/6-311/MPA
• HF/6-311/NPA
• HF/6-311/AIM
• B3LYP/6-311/MPA
• B3LYP/6-311/NPA
• B3LYP/6-311/AIM

All the parameters can be downloaded in one archive parameters.tar.gz.

1. Atomic Charge Calculator II

2. OpenBabel (use --partialcharges {eem2015ba, eem2015bm, eem2015bn, eem2015ha, eem2015hm, eem2015hn})