BOB cycle, 2,6-H-Ph-B and benzoic acid, GS@wB97XD, extra acid and two amine removed, C2-symmetry,

DOI: 10.14469/hpc/11452 Metadata

Created: 2022-10-15 15:23

Last modified: 2022-10-18 09:11

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 3KB 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 70MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10353 Amidation

Subject Keywords

KeywordValue
Gibbs_Energy -1428.622848
inchi InChI=1S/C26H20B2O5/c1-5-13-21(14-6-1)25-29-27(23-17-9-3-10-18-23)31-26(22-15-7-2-8-16-22)32-28(30-25,33-27)24-19-11-4-12-20-24/h1-20H
inchikey PBMNGCNMARSHHW-UHFFFAOYSA-N

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