Int 4 in Two-p-Me2N-Ph-B mechanism, analogous to the single-B mechanism, G = -1716.980002

DOI: 10.14469/hpc/11874 Metadata

Created: 2022-11-14 20:02

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 4KB 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 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 10KB 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 -1716.980002
inchi InChI=1S/C31H37B2N3O4/c1-35(2)29-20-16-27(17-21-29)32(34-24-25-12-8-6-9-13-25)38-31(26-14-10-7-11-15-26)39-33(37-5,40-32)28-18-22-30(23-19-28)36(3)4/h6-23H,24,34H2,1-5H3
inchikey RTGOZRJZTCUFKR-UHFFFAOYSA-N

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