TS7: o-Cl-Ph-B three boron + three benzylamine on B, OMe to OH, G = -3076.090066 ==> -3867.124187 G = -4193.712408 + 3H2O => -4,422.745227 + extra water Def2-TZVPP -4273.884432

DOI: 10.14469/hpc/12191 Metadata

Created: 2023-01-07 06:55

Last modified: 2025-03-02 16:02

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2-2-2-3-12.gjf 7KB chemical/x-gaussian-input Gaussian input file
checkpoint-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2-2-2-3-12.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 355MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
rawbinaryarray.baf 592MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -4273.884432
inchi InChI=1S/C32H32B3Cl3N2O4.C14H14NO.C7H5O2.H2O/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;1H2
inchikey VSQAMVWVIDUKBQ-UHFFFAOYSA-N

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