Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates

This data-set includes the output files of DFT (wB97XD) optimizations and DLPNO-CCSD(T) single-point energy calculations performed as part of the above paper.

Bibliographic Details
Main Authors: Hilton, Michael C, Zhang, Xuan, Boyle, Benjamin, Alegre-Requena, Juan V., Paton, Robert S., McNally, Andrew
Format: Dataset
Language:unknown
Published: 2018
Subjects:
ligand coupling
DFT
computational chemistry
gaussian
orca
mechanism
Orca
Online Access:https://zenodo.org/record/1439888
https://doi.org/10.5281/zenodo.1439888
Description
Summary:This data-set includes the output files of DFT (wB97XD) optimizations and DLPNO-CCSD(T) single-point energy calculations performed as part of the above paper.

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