BOB cycle, 2,6-di-Cl-Ph-B and phenylbenzoic acid, TS4, wB97XD, G =-3879.485971

DOI: 10.14469/hpc/10550 Metadata

Created: 2022-05-28 06:08

Last modified: 2022-05-30 09:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-2-2-2-2-9-2-2-4-4.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian-2-2-2-2-9-2-2-4-4.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 170MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 11KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10353 Amidation

Subject Keywords

KeywordValue
Gibbs_Energy -3879.485971
inchi InChI=1S/C27H21B2Cl4NO5.C7H6O2.CH5N/c1-34-26(18-10-4-2-5-11-18)37-28(24-20(30)14-8-15-21(24)31)39-29(36,25-22(32)16-9-17-23(25)33)38-27(35)19-12-6-3-7-13-19;8-7(9)6-4-2-1-3-5-6;1-2/h2-17,34,36H,1H3;1-5H,(H,8,9);2H2,1H3
inchikey LRHSILYQNVEWFO-UHFFFAOYSA-N

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