BOB cycle, o-H-Ph-B and benzoic acid, TS4 @wB97XD, extra amine and acid removed, G = -1524.425090

DOI: 10.14469/hpc/10631 Metadata

Created: 2022-06-24 05:34

Last modified: 2022-06-26 08:43

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.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.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 84MB 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 -1524.425090
inchi InChI=1S/C27H25B2NO5/c1-30-26(22-14-6-2-7-15-22)33-28(24-18-10-4-11-19-24)35-29(32,25-20-12-5-13-21-25)34-27(31)23-16-8-3-9-17-23/h2-21,30,32H,1H3
inchikey AQWNLDFQVDOJRM-UHFFFAOYSA-N

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