BOB cycle, 2,6-di-OH-Ph-B and benzoic acid, TS4, wB97XD, extra acid and amine removed, G = -1825.376158

DOI: 10.14469/hpc/10675 Metadata

Created: 2022-07-14 15:49

Last modified: 2022-07-21 08:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-2-2-2-2-9-2-2-4-2-5-13-22-4-4-6-7-3.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-5-13-22-4-4-6-7-3.log 690KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 99MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10513 Project Amide.

Subject Keywords

KeywordValue
Gibbs_Energy -1825.376158
inchi InChI=1S/C27H25B2NO9/c1-30-27(19-12-6-3-7-13-19)37-28(24-20(31)14-8-15-21(24)32)39-29(38-27,25-22(33)16-9-17-23(25)34)36-26(35)18-10-4-2-5-11-18/h2-17,30-34,38H,1H3/t27-/m1/s1
inchikey BXRXKYLSPAQUIX-HHHXNRCGSA-N

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