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 <b>bold</b>)Data for products, reactants and transition states is present in the folders named as <b>Products</b>, <b>Reactants</b> and <b>TSs</b>. These contain subfolders for the structures as defined within the main article.Each subfolder contains further subfolders:<b>sp</b>: Single point energy calculations for respective structure<b>opt</b>: Geometry optimization calculations for respective structureIn addition to <b>sp</b> and <b>opt</b> <b>1</b>, <b>2a</b> and <b>2d</b> also contain:<b>nbo</b>: Single point energy calculation with natural bonds orbitals analysisFiles in sp and opt folders are:<b>acetone.gjf</b>: Gaussian input file for respective structure in acetone<b>acetone.log</b>: Gaussian output file for respective structure in acetone<b>gas.gjf</b>: Gaussian input file for respective structure in gas phase<b>gas.log</b>: Gaussian output file for respective structure in gas phase<b>toluene.gjf</b>: Gaussian input file for respective structure in toluene<b>toluene.log</b>: Gaussian output file for respective structure in tolueneFiles in <b>nbo</b> folders are:<b>gas_0</b><b>.gjf</b>: Gaussian input file for respective structure with zero charge in gas phase<b>gas_0.LOG</b>: Gaussian output file for respective structure with zero charge in gas phase<b>gas_+1.gjf</b>: Gaussian input file for respective structure with +1 charge in gas phase<b>gas_+1.LOG</b>: Gaussian output file for respective structure with +1 charge in gas phase<b>gas_</b><b>-</b><b>1.gjf</b>: Gaussian input file for respective structure with -1 charge in gas phase<b>gas_-1.LOG</b>: 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 <b>extra_solvents</b>. Subfolders in <b>extra_solvents</b> are <b>n-hexane</b>, <b>diethylether</b>, <b>DCM</b>  and <b>DMSO</b>. Each of these include the following sub folders: <b>1   2d   3</b><b>d  </b><b>3d</b><b>' </b><b>TSd</b><b>  </b><b>TSd</b><b>'</b><b> </b>The above folders contain: <b>sp</b>: Single point energy calculations for respective structure in corresponding solvent <b>opt</b>: Geometry optimization calculations for respective structure in corresponding solvent <b>sp</b> and <b>opt</b> contain two files: <b>gaussian</b><b>.gjf</b> : input file for respective structure in corresponding solvent <b>gaussian.log</b> : output file for respective structure in corresponding solvent