All log and wave function files
Reason: Two publications will be prepared within the next 6 months using the files uploaded
until file(s) become available
Theoretical studies on the ion-pair formation and alkylation of the adeninate anion
datasetposted on 23.02.2022, 13:40 by Dominique BuyensDominique Buyens, Lynne PilcherLynne Pilcher, Ignacy Cukrowski, Emil Roduner
The log and wave function files for the theoretical study of sodium and potassium metal ion coordination to the adeninate anion at DFT and CCSD level of theory; the log files of the DFT study of sodium and potassium complexed adeninate complexes with four explicit DMSO solvent molecules; and the log files for the reagents, transition states and products for the reaction path modelling of the SN2 reaction between the adeninate or sodium-complexed adeninate with benzyl chloride.
The log files are opened using Gaussian software and the wave function files (wfx) are processed using AIMAll software (Version 19.10.12)