Silyl-imidate 13, B3LYP+GD3+BJ/Def2-TZVPP, toluene, without accompanying acid, |G = -1734.096138

DOI: 10.14469/hpc/12538 Metadata

Created: 2023-05-07 15:13

Last modified: 2023-05-07 16:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
triphenylsilimidate-13-8-6-2.gjf 4KB chemical/x-gaussian-input Gaussian input file
triphenylsilimidate-13-8-6-2.log 770KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 103MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
rawbinaryarray.baf 174MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/12480 On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids

Subject Keywords

KeywordValue
Gibbs_Energy -1734.096138
inchi InChI=1S/C34H31NOSi/c1-28-22-24-30(25-23-28)27-35-34(26-29-14-6-2-7-15-29)36-37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25H,26-27H2,1H3/b35-34-
inchikey KSXMJOMUDOBOFR-KNWKATPGSA-N

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