BOB cycle, o-H-Ph-B and o-Cl-benzoic acid, TS4@wB97XD, Cl position 1 .40466 G =-3419.859337 DG = 16.82

DOI: 10.14469/hpc/10659 Metadata

Created: 2022-07-08 02:34

Last modified: 2022-07-11 23:41

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-2-2-2-3-2-2-2-2-2-2-12-3-2-6.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian-2-2-2-3-2-2-2-2-2-2-12-3-2-6.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 166MB 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 -3419.859337
inchi InChI=1S/C27H23B2Cl2NO5.C7H5ClO2.CH5N/c1-32-26(22-16-8-10-18-24(22)30)35-28(20-12-4-2-5-13-20)37-29(34,21-14-6-3-7-15-21)36-27(33)23-17-9-11-19-25(23)31;8-6-4-2-1-3-5(6)7(9)10;1-2/h2-19,32,34H,1H3;1-4H,(H,9,10);2H2,1H3
inchikey YTTJELDDLNRQGI-UHFFFAOYSA-N

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