Int 4 in Two-p-CN-Ph-B mechanism + PhCO2H as supermolecule (vs -2,400.983151 for isolated acid) for KIE, G = -2054.203607

DOI: 10.14469/hpc/11886 Metadata

Created: 2022-11-16 09:05

Last modified: 2022-11-20 10:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3-7-2-2-8-6-8-9.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3-7-2-2-8-6-8-9.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 24MB 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 -2054.203607
inchi InChI=1S/C29H25B2N3O4.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h2-19H,22,34H2,1H3;1-5H,(H,8,9)
inchi InChI=1S/C36H31B2N3O6/c1-47(48-45-35(42)31-13-7-3-8-14-31)38(34-23-19-29(26-40)20-24-34)44-36(32-15-9-4-10-16-32)43-37(46-38,33-21-17-28(25-39)18-22-33)41-27-30-11-5-2-6-12-30/h2-24H,27,41H2,1H3
inchi InChI=1S/C29H25B2N3O4.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h2-19H,22,34H2,1H3;1-5H,(H,8,9)
inchikey LGWMEACHEFUTNH-UHFFFAOYSA-N
inchikey ODSPACJCPKILPS-UHFFFAOYSA-N

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