BOB cycle, o-Cl-Ph-B and benzoic acid, GS@wB97XD, Def2-SVPP, start point for TS, G = -1926.721995

DOI: 10.14469/hpc/11756 Metadata

Created: 2022-11-08 18:08

Last modified: 2022-11-09 11:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11700 Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

KeywordValue
Gibbs_Energy -1926.721995
inchi InChI=1S/C19H14B2Cl2O3/c22-17-12-6-4-10-15(17)20-21(24,16-11-5-7-13-18(16)23)26-19(25-20)14-8-2-1-3-9-14/h1-13,24H
inchi InChI=1S/C19H14B2Cl2O3/c22-17-12-6-4-10-15(17)20-24-19(14-8-2-1-3-9-14)25-21(26-20)16-11-5-7-13-18(16)23/h1-13,26H
inchi InChI=1S/C19H14B2Cl2O3/c22-17-12-6-4-10-15(17)20-21(24,16-11-5-7-13-18(16)23)26-19(25-20)14-8-2-1-3-9-14/h1-13,24H
inchikey MOKNLEGBOUPGAT-UHFFFAOYSA-N
inchikey PXNNHYNKOLRDKR-UHFFFAOYSA-N

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