Research Data for "Solvent-mediated rate deceleration of Diels-Alder reactions for enhanced selectivity: quantum mechanical insights"

Research Data for "Solvent-mediated rate deceleration of Diels-Alder reactions for enhanced selectivity: quantum mechanical insights" by U. Rehman, A. Mansha, and F. Plasser.Contents (folders and files are given in bold)Data for products, reactants and transition states is present in the folders named as Products, Reactants and TSs. These contain subfolders for the structures as defined within the main article.Each subfolder contains further subfolders:sp: Single point energy calculations for respective structureopt: Geometry optimization calculations for respective structureIn addition to sp and opt 1, 2a and 2d also contain:nbo: Single point energy calculation with natural bonds orbitals analysisFiles in sp and opt folders are:acetone.gjf: Gaussian input file for respective structure in acetoneacetone.log: Gaussian output file for respective structure in acetonegas.gjf: Gaussian input file for respective structure in gas phasegas.log: Gaussian output file for respective structure in gas phasetoluene.gjf: Gaussian input file for respective structure in toluenetoluene.log: Gaussian output file for respective structure in tolueneFiles in nbo folders are:gas_0.gjf: Gaussian input file for respective structure with zero charge in gas phasegas_0.LOG: Gaussian output file for respective structure with zero charge in gas phasegas_+1.gjf: Gaussian input file for respective structure with +1 charge in gas phasegas_+1.LOG: Gaussian output file for respective structure with +1 charge in gas phasegas_-1.gjf: Gaussian input file for respective structure with -1 charge in gas phasegas_-1.LOG: Gaussian output file for respective structure with -1 charge in gas phaseData for calculations performed in n-hexane, diethylether, DCM and DMSO is present in the folder named extra_solvents. Subfolders in extra_solvents are n-hexane, diethylether, DCM and DMSO. Each of these include the following sub folders: 1 2d 3d 3d' TSd TSd' The above folders contain: sp: Single point energy calculations for respective structure in corresponding solvent opt: Geometry optimization calculations for respective structure in corresponding solvent sp and opt contain two files: gaussian.gjf : input file for respective structure in corresponding solvent gaussian.log : output file for respective structure in corresponding solvent