Dataset title: Step-by-step replacement of cyano groups by tricyanovinyls - the influence on the acidity
Agnes Kütt

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


The dataset includes supporting information files for the article "Step-by-step replacement of cyano groups by tricyanovinyls - the influence on the acidity". The dataset contains results of optimization and frequency calculations carried out by Turbomole (version 7.2) and Gaussian 16.

CN_1 to CN_3 contains Turbomole gas-phase calculations. All the filenames of the respective compound and its conformer are available in Table_filenames. Every Job_GEO_xxx folder contains geometry optimization according to the basis set on the Table_filenames. File "Coord" includes the final coordinates. job_SP_xxx folders contain frequency calculations. "Control" file can be opened in TmoleX.

CN_Cosmo folder contains geometry optimization by Turbomole with "activate cosmo", which means that the molecule is optimized in the ideal conductor. The final COSMO file is placed in the job_0001 folder. The accordance of the compounds and basis sets are available in the Table_filenames and in the SI information of the main article.

CN_GAU contains optimization and frequency calculations by Gaussian. The accordance of the compounds and basis sets are available in the SI information of the main article. LOG file contains coordinates and energies and can be opened for example, with Avogadro.

Funding: This work was supported by Estonian Research Council grant PRG1736.

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/.