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 structure

opt: Geometry optimization calculations for respective structure

In addition to sp and opt 1, 2a and 2d also contain:

nbo: Single point energy calculation with natural bonds orbitals analysis

Files in sp and opt folders are:

acetone.gjf: Gaussian input file for respective structure in acetone

acetone.log: Gaussian output file for respective structure in acetone

gas.gjf: Gaussian input file for respective structure in gas phase

gas.log: Gaussian output file for respective structure in gas phase

toluene.gjf: Gaussian input file for respective structure in toluene

toluene.log: Gaussian output file for respective structure in toluene

Files in nbo folders are:

gas_0.gjf: Gaussian input file for respective structure with zero charge in gas phase

gas_0.LOG: Gaussian output file for respective structure with zero charge in gas phase

gas_+1.gjf: Gaussian input file for respective structure with +1 charge in gas phase

gas_+1.LOG: Gaussian output file for respective structure with +1 charge in gas phase

gas_-1.gjf: Gaussian input file for respective structure with -1 charge in gas phase

gas_-1.LOG: Gaussian output file for respective structure with -1 charge in gas phase