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: Other/Unknown Material
Language:unknown
Published: Zenodo 2018
Subjects:
ligand coupling
DFT
computational chemistry
gaussian
orca
mechanism
Orca
Online Access:https://doi.org/10.5281/zenodo.1439888
id ftzenodo:oai:zenodo.org:1439888
record_format openpolar
spelling ftzenodo:oai:zenodo.org:1439888 2024-09-15T18:28:48+00:00 Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates Hilton, Michael C Zhang, Xuan Boyle, Benjamin Alegre-Requena, Juan V. Paton, Robert S. McNally, Andrew 2018-10-01 https://doi.org/10.5281/zenodo.1439888 unknown Zenodo https://doi.org/10.5281/zenodo.1439887 https://doi.org/10.5281/zenodo.1439888 oai:zenodo.org:1439888 info:eu-repo/semantics/openAccess MIT License https://opensource.org/licenses/MIT ligand coupling DFT computational chemistry gaussian orca mechanism info:eu-repo/semantics/other 2018 ftzenodo https://doi.org/10.5281/zenodo.143988810.5281/zenodo.1439887 2024-07-25T20:35:07Z 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. Other/Unknown Material Orca Zenodo
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language unknown
topic ligand coupling
DFT
computational chemistry
gaussian
orca
mechanism
spellingShingle ligand coupling
DFT
computational chemistry
gaussian
orca
mechanism
Hilton, Michael C
Zhang, Xuan
Boyle, Benjamin
Alegre-Requena, Juan V.
Paton, Robert S.
McNally, Andrew
Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates
topic_facet ligand coupling
DFT
computational chemistry
gaussian
orca
mechanism
description 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.
format Other/Unknown Material
author Hilton, Michael C
Zhang, Xuan
Boyle, Benjamin
Alegre-Requena, Juan V.
Paton, Robert S.
McNally, Andrew
author_facet Hilton, Michael C
Zhang, Xuan
Boyle, Benjamin
Alegre-Requena, Juan V.
Paton, Robert S.
McNally, Andrew
author_sort Hilton, Michael C
title Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates
title_short Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates
title_full Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates
title_fullStr Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates
title_full_unstemmed Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates
title_sort heterobiaryl synthesis by contractive c–c coupling via p(v) intermediates
publisher Zenodo
publishDate 2018
url https://doi.org/10.5281/zenodo.1439888
genre Orca
genre_facet Orca
op_relation https://doi.org/10.5281/zenodo.1439887
https://doi.org/10.5281/zenodo.1439888
oai:zenodo.org:1439888
op_rights info:eu-repo/semantics/openAccess
MIT License
https://opensource.org/licenses/MIT
op_doi https://doi.org/10.5281/zenodo.143988810.5281/zenodo.1439887
_version_ 1810470242989637632

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