This dataset contains the log files the DFT and MP2 calculations (as text files) generated with Gaussian09 (revision D), in order to understand the transition from a stepwise to a concerted mechanism in SNAr reactions.
This is a revised version of the dataset originally deposited and made available in February 2020
Rohrbach, S. (Creator), Murphy, J. (Contributor), Tuttle, T. (Contributor) (1 May 2020). Data for: "Concerted and Stepwise Mechanistic Domain of SNAr Reactions" (Revised). University of Strathclyde. cSNAr_Computational_Data(.zip). 10.15129/4c87d271-4469-4ed5-98dd-4d1d4b46e237