o-Cl-triphenylboroxine, G = -2374.670195 ==> Chloroform G = -2374.670496

DOI: 10.14469/hpc/13800 Metadata

Created: 2024-02-11 08:31

Last modified: 2024-10-02 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
triphenylboroxine-4-2-2-4-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
triphenylboroxine-4-2-2-4-2.log 342KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 44MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 75MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14634 Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates. Computational data

Subject Keywords

KeywordValue
Gibbs_Energy -2374.670496
inchi InChI=1S/C18H12B3Cl3O3/c22-16-10-4-1-7-13(16)19-25-20(14-8-2-5-11-17(14)23)27-21(26-19)15-9-3-6-12-18(15)24/h1-12H
inchikey ZIRQCPUDORIPKP-UHFFFAOYSA-N

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