GAELLE

An online Genetic Algorithm for Electronic Landscapes Exploration for Reactive Conformers

Olivier Aroule ORCID, Fabien Torralba ORCID, Guillaume Hoffmann ORCID

Developed by CTIA Team at ISA

xTB Calculation and GAELLE genetic algorithm runs on local CTIA cluster.

Enter the SMILES of the molecule to analyze
Max 100 at the moment
Please select ETKGB solvent or None for a gas phase

Calculation in progress...

Results

Electrophilicity Index (ω): eV

Chemical Potential (μ): eV

Chemical Hardness (η): eV

XYZ Coordinates


            

            

                
3D Visualization