Triphenylsilaminium-carboxylate-salt, 8 G = -1810.563502

DOI: 10.14469/hpc/12495 Metadata

Created: 2023-04-20 06:46

Last modified: 2023-05-22 12:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
triphenylsilaminium-carboxylate-salt-8-5.gjf 4KB chemical/x-gaussian-input Gaussian input file
triphenylsilaminium-carboxylate-salt-8-5.log 831KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 111MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
rawbinaryarray.baf 186MB chemical/x-rawbinaryarray Raw Binary Array File
temp=383.85.log 482KB chemical/x-gaussian-log temp=383.85

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 -1810.563502
inchi InChI=1S/C26H25NSi.C8H8O2/c1-22-17-19-23(20-18-22)21-27-28(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;9-8(10)6-7-4-2-1-3-5-7/h2-20,27H,21H2,1H3;1-5H,6H2,(H,9,10)
inchikey TWTIBENBZGVYQK-UHFFFAOYSA-N

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