14: acetimidic anhydride, iso, b3lyp+GD3+BJ, iso, G = -1133.818400

DOI: 10.14469/hpc/12553 Metadata

Created: 2023-05-15 09:40

Last modified: 2023-05-15 17:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
triphenylsilimidate-13-8-6-2-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
triphenylsilimidate-13-8-6-2-2.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 55MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB chemical/x-cml Optimised geometry
rawbinaryarray.baf 93MB 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 -1133.818400
inchi InChI=1S/C24H23NO2/c1-19-12-14-22(15-13-19)18-25-23(16-20-8-4-2-5-9-20)27-24(26)17-21-10-6-3-7-11-21/h2-15H,16-18H2,1H3/b25-23-
inchikey ZTFHRFOSVXXKRL-BZZOAKBMSA-N

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