BOB cycle, o-Cl-Ph-B and benzoic acid, GS@B3LYP+GDs+BJ, Def2-SVPP, bicycle intermediate, protonated on bridging O, G = -2157.338512

DOI: 10.14469/hpc/11761 Metadata

Created: 2022-11-09 10:02

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-3-10-12-7-3-2-2-9-2-14-4-8-3-3-7-2-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3-7-2-2.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 10MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB 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 -2157.338512
inchi InChI=1S/C21H20B2Cl2O5/c1-27-22(17-12-6-8-14-19(17)24)29-21(16-10-4-3-5-11-16)30-23(26,28-2)18-13-7-9-15-20(18)25/h3-15,26H,1-2H3
inchi InChI=1S/C21H20B2Cl2O5/c1-26-22(17-12-6-8-14-19(17)24)28-21(16-10-4-3-5-11-16)29-23(27-2,30-22)18-13-7-9-15-20(18)25/h3-15,30H,1-2H3
inchikey SQRHKSHGWMKICZ-UHFFFAOYSA-N
inchikey GDXRLHKKXBMXKQ-UHFFFAOYSA-N
inchikey SQRHKSHGWMKICZ-UHFFFAOYSA-N

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