BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, TS4 @wB97XD, extra acid and amine removed G = -1681.587955

DOI: 10.14469/hpc/10660 Metadata

Created: 2022-07-08 02:41

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-2-2-2-2-9-2-2-4-2-2-2-9-2-2.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-2-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 114MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 10KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10513 Project Amide.

Subject Keywords

KeywordValue
Gibbs_Energy -1681.587955
inchi InChI=1S/C31H33B2NO5/c1-22-14-12-15-23(2)28(22)32(37-30(34-5)26-18-8-6-9-19-26)39-33(36,29-24(3)16-13-17-25(29)4)38-31(35)27-20-10-7-11-21-27/h6-21,34,36H,1-5H3
inchikey DMLJUDULPQBDIN-UHFFFAOYSA-N

Edit