BOB cycle, o-Cl-Ph-B and benzoic acid, GS@wB97XD, extra acid and two amine removed, C2-symmetry, G = -2347.848933

DOI: 10.14469/hpc/11653 Metadata

Created: 2022-10-27 15:40

Last modified: 2022-10-27 16:00

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 3KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 76MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10513 Project Amide.

Subject Keywords

KeywordValue
Gibbs_Energy -2347.848933
inchi InChI=1S/C26H18B2Cl2O5/c29-23-17-9-7-15-21(23)25-31-27(19-11-3-1-4-12-19)32-26(22-16-8-10-18-24(22)30)34-28(33-25,35-27)20-13-5-2-6-14-20/h1-18H
inchikey HIHRUXSNORJZEC-UHFFFAOYSA-N

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