TS7: o-Cl-Ph-B three boron + three benzylamine on B no H2O, BOH pi-facial, - Def2-TZVPP E = -4198.2689 ( E = -4198.273549, G=-4197.4201792) rotamer 23 G = -4197.416426

DOI: 10.14469/hpc/12471 Metadata

Created: 2023-04-13 06:48

Last modified: 2025-03-02 17:02

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
rotamer15-6-11-2-2-19-6-2-2-14-5.gjf 7KB chemical/x-gaussian-input Gaussian input file
rotamer15-6-11-2-2-19-6-2-2-14-5.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 340MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -4197.416426
inchi InChI=1S/C32H32B3Cl3N2O4.C14H14NO.C7H5O2/c36-30-20-10-7-17-27(30)33(41)43-35(29-19-9-12-22-32(29)38,40-24-26-15-5-2-6-16-26)44-34(42,28-18-8-11-21-31(28)37)39-23-25-13-3-1-4-14-25;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-22,41-42H,23-24,39-40H2;1-10H,11,15H2;1-5H
inchikey CHHFIDNCYYAVNG-UHFFFAOYSA-N

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