Computational Research Data for "Bipyridine-N,N’-dioxides as competent ligands for Pd-catalyzed asymmetric alkylation of indoles with diazoesters"

Research data underlying the manuscript "Bipyridine-<em>N,N’</em>-dioxides as competent ligands for Pd-catalyzed asymmetric alkylation of indoles with diazoesters " by  Yasuaki Fukazawa, Julia V. Burykina, Artem N. Fakhrutdinov, Vladimir Yu. Vaganov, Ruslan I. Safiullin, Felix Plasser, Aleksandr E. Rubtsov, Valentine P. Ananikov, and Andrei V. Malkov.
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Content (names of folders and files are given in <strong>bold face</strong>)
Data underlying the computations presented in Figure 3 of the manuscript following the <strong>S-path</strong> and <strong>R-path</strong> leading to the S and R products, respectively. These contain subfolders for each intermediate and transition state as defined in the text.
Individual folders contain:
- <strong>final.xyz</strong>: Optimised geometry
- <strong>OPT/qchem.[in/out]</strong>: Q-Chem input and output files for optimisation
- <strong>DCM/qchem.[in/out]</strong>: Q-Chem input and output files for single-point solvation in dichloromethane
- <strong>Freq/qchem.[in/out]</strong>: Q-Chem input and output files for vibrational analysis