o-Cl-phenylboroxine, with Benzylamine, rotamer with o-Cl over boroxine ring, diisopropylether, G = -2701.637576 ==> -2701.632486

DOI: 10.14469/hpc/13822 Metadata

Created: 2024-02-13 08:12

Last modified: 2024-02-14 12:44

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Procter2-3-3-7-4-7-3-11-3-3.gjf 3KB chemical/x-gaussian-input Gaussian input file
Procter2-3-3-7-4-7-3-11-3-3.log 554KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 81MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 142MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/12218 Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates – Mechanistic Insights and New Catalyst Development

Subject Keywords

KeywordValue
Gibbs_Energy -2701.632494
inchi InChI=1S/C25H21B3Cl3NO3/c29-23-15-7-4-12-20(23)26-33-27(21-13-5-8-16-24(21)30)35-28(34-26,22-14-6-9-17-25(22)31)32-18-19-10-2-1-3-11-19/h1-17H,18,32H2
inchikey QNMKNQDTWJPYAX-UHFFFAOYSA-N

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