1574 => BOB cycle, 2,6-OH-Ph-B and benzoic acid, GS@wB97XD, extra acid and amine removed, G = -1825.397953

DOI: 10.14469/hpc/11357 Metadata

Created: 2022-10-10 07:03

Last modified: 2022-10-11 14:58

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.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3.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/10353 Amidation

Subject Keywords

KeywordValue
Gibbs_Energy -1825.397953
inchi InChI=1S/C26H20B2O9.CH5N/c29-19-13-7-14-20(30)23(19)27-33-25(17-9-3-1-4-10-17)34-28(37-27,24-21(31)15-8-16-22(24)32)36-26(35-27)18-11-5-2-6-12-18;1-2/h1-16,29-32H;2H2,1H3
inchikey FJFDYPGKSAWEMD-UHFFFAOYSA-N

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