Dataset title: pKaH values and θH angles of phosphanes to predict their electronic and steric parameters
Marta-Lisette Pikma, Sofja Tshepelevitsh, Sigrid Selberg, Ivari Kaljurand, 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 "pKaH values and θH angles of phosphanes to predict their electronic and steric parameters". Calculated .cosmo files, .xyz files, R script for calculating exact cone angles, NMR files, and .xlsx containing used data are given.  

NMR titration spectra: Contains raw spectra and .pdf files from pKaH titration measurements. 
R script for exact cone angle: R script used for calculating θH angles in this work.
Optimized geometry files: Contains .xyz files calculated in gas-phase (BP86/def2-TZVP level) and solvent (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 (TK210). 

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/.