Supporting Data for publication "Controlling the outcome of SN2 reactions in ionic liquids: From rational data set design to predictive linear regression models"

Supporting Data for publication "Controlling
the
outcome of SN2 reactions in ionic liquids: From rational data set
design to predictive linear regression models" by Alexandra Schindl et al.
The
repository contains:

- Full list of descriptors (xlsx file)

- Linear regression and ANN model and cross-correlation results (xlsx
files)

- QM (EMPIRE) input, output, wave function files; structure files (xyz
input, dat output)

- Parasurf input and output files

- Gaussian cube files of electron density, Electrostatic Potential, ionisation
energy, electron affinity, electronegativity, and molecular hardness