BOB cycle, o-H-Ph-B and o-Cl-benzoic acid, TS4@wB97XD, extra acid and amine removed, G = -2443.653533

DOI: 10.14469/hpc/10729 Metadata

Created: 2022-07-27 21:09

Last modified: 2022-07-28 10:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-2-2-4.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-2-2-4.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 91MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 8KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10513 Project Amide.

Subject Keywords

KeywordValue
Gibbs_Energy -2443.653533
inchi InChI=1S/C27H23B2Cl2NO5/c1-32-26(22-16-8-10-18-24(22)30)35-28(20-12-4-2-5-13-20)37-29(34,21-14-6-3-7-15-21)36-27(33)23-17-9-11-19-25(23)31/h2-19,32,34H,1H3
inchikey IOHASMFWACOXRN-UHFFFAOYSA-N

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