13321_2015_107_MOESM2_ESM.rar (1.72 kB)
MOESM2 of High-quality and universal empirical atomic charges for chemoinformatics applications
dataset
posted on 2015-12-02, 05:00 authored by Stanislav Geidl, Tomáš Bouchal, Tomáš Raček, Radka Svobodová Vařeková, Václav Hejret, Aleš Křenek, Ruben Abagyan, Jaroslav KočaAdditional file 2: EEM parameters. Values of EEM parameter sets for these six charge calculation approaches (i.e. B3LYP/6-311G/MPA,B3LYP/6-311G/NPA, B3LYP/6-311G/AIM, HF/6-311G/MPA, HF/6-311G/NPA, and HF/6-311G/AIM). These EEM parameter sets are in a format which can be used as an input file for EEM SOLVER.
