Supporting Data for publication "Controlling the outcome of SN2 reactions in ionic liquids: From rational data set design to predictive linear regression models"
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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
创建时间：
2020-07-31
