8: o-Cl-Ph-B two boron, + benzylamine on B, -3,462.148423 => OMe to OH -2329.084874

DOI: 10.14469/hpc/11914 Metadata

Created: 2022-11-25 09:31

Last modified: 2025-03-02 16:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
8-7.gjf 3KB chemical/x-gaussian-input Gaussian input file
8-7.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 13MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 8KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -2329.084874
inchi InChI=1S/C26H23B2Cl2NO4/c29-24-17-9-7-15-22(24)27(31-19-20-11-3-1-4-12-20)33-26(21-13-5-2-6-14-21)34-28(32,35-27)23-16-8-10-18-25(23)30/h1-18,32H,19,31H2
inchi InChI=1S/C26H23B2Cl2NO4/c29-24-17-9-7-15-22(24)27(33)35-28(23-16-8-10-18-25(23)30,31-19-20-11-3-1-4-12-20)34-26(32)21-13-5-2-6-14-21/h1-18,33H,19,31H2
inchi InChI=1S/C26H23B2Cl2NO4/c29-24-17-9-7-15-22(24)27(31-19-20-11-3-1-4-12-20)33-26(21-13-5-2-6-14-21)34-28(32,35-27)23-16-8-10-18-25(23)30/h1-18,32H,19,31H2
inchikey FCEYMNGIZZPOPV-UHFFFAOYSA-N
inchikey KMLQECAYVIFLAV-UHFFFAOYSA-N

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