Int 4 in Two-p-CN-Ph-B mechanism, analogous to the single-B mechanism, G = -1633.739565

DOI: 10.14469/hpc/11875 Metadata

Created: 2022-11-14 20:03

Last modified: 2022-11-15 16:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3-7-2-2-8-6.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3-7-2-2-8-6.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 15MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 8KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11700 Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

KeywordValue
Gibbs_Energy -1633.739565
inchi InChI=1S/C29H25B2N3O4/c1-35-31(28-18-14-24(21-33)15-19-28)37-29(26-10-6-3-7-11-26)36-30(38-31,27-16-12-23(20-32)13-17-27)34-22-25-8-4-2-5-9-25/h2-19H,22,34H2,1H3
inchikey QQXSXSPBETTWBU-UHFFFAOYSA-N

Edit