BOB cycle, 2,6-OH-Ph-B and benzoic acid, GS@wB97XD, G = -2341.985663

DOI: 10.14469/hpc/10616 Metadata

Created: 2022-06-21 21:02

Last modified: 2022-06-22 06:52

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.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-2-2-9-2-14-4-8.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 172MB 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 -2341.985663
inchi InChI=1S/C26H20B2O9.C7H6O2.2CH5N/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;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-16,29-32H;1-5H,(H,8,9);2*2H2,1H3
inchikey IOHSWEBDKSBMSD-UHFFFAOYSA-N

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