Dataset title: The Impact of Perfluoroalkyl Groups on Phosphane Basicity
Marta-Lisette Pikma, Aleksander Trummal, Ivo Leito, Agnes Kütt*


Contact information
Institute of Chemistry
University of Tartu
Ravila 14a
Tartu 50411
Estonia
E-mail: agnes.kutt@ut.ee


The dataset includes files supporting the article named "The Impact of Perfluoroalkyl Groups on Phosphane Basicity". Calculated .cosmo files, .xyz files, R script for calculating exact cone angles, and .xlsx containing used data are given.  

Gaussian files: Gaussian output files for all calculated structures.
R script for exact cone angle: R script used for calculating θH angles in this work.
Optimized geometries: Contains .xyz files calculated in gas-phase (M06-2X/6-31+G(d)) and in solvent (SMD/M06-2X/6-31+G(d) or BP86/def-TZVP level). 
COSMO files: Contains .cosmo files calculated using the def2-TZVPD basis set (BP86 functional), COSMO model, and Fine cavity parameter. 


Funding. 
This work was supported by grant PRG1736 from the Estonian Research Council and by the Estonian Ministry of Education and Research (TK210U1). 

Licence.
This dataset is licensed under the Creative Commons Attribution 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.