BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, TS4@b3lyp+GD3+BJ, extra acid and amine removed, G = -1996.776773

DOI: 10.14469/hpc/11324 Metadata

Created: 2022-10-09 09:27

Last modified: 2022-10-09 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-2-2-2-2-9-2-2-4-2-5-13-22-5-7-2-2.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-5-13-22-5-7-2-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 189MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 13KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10513 Project Amide.

Subject Keywords

KeywordValue
Gibbs_Energy -1996.776773
inchi InChI=1S/C39H49B2NO5/c1-26(2)32-22-16-23-33(27(3)4)36(32)40(45-38(42-9)30-18-12-10-13-19-30)47-41(44,46-39(43)31-20-14-11-15-21-31)37-34(28(5)6)24-17-25-35(37)29(7)8/h10-29,42,44H,1-9H3
inchikey JPVGXFFWAJYBOM-UHFFFAOYSA-N

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