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. *Dataset was updated on 30/04/20 and new version is related in this record.
Rohrbach, S. (Creator), Murphy, J. (Contributor), Tuttle, T. (Contributor) (19 Feb 2020). Data for: "Concerted and Stepwise Mechanistic Domain of SNAr Reactions". University of Strathclyde. 10.15129/289a4204-12ff-4ead-9490-d11fac96f645