15: Diacyl amine, E = -1134.194690, G = -1133.839568 ==> -1133.834160

DOI: 10.14469/hpc/12559 Metadata

Created: 2023-05-16 17:44

Last modified: 2023-05-18 13:18

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
triphenylsilimidate-freq-2-7-6-2-4.gjf 3KB chemical/x-gaussian-input Gaussian input file
triphenylsilimidate-freq-2-7-6-2-4.log 2MB 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 100MB 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 -1133.834160
inchi InChI=1S/C24H23NO2/c1-19-12-14-22(15-13-19)18-25(23(26)16-20-8-4-2-5-9-20)24(27)17-21-10-6-3-7-11-21/h2-15H,16-18H2,1H3
inchikey LLAZQKQXEGMIHA-UHFFFAOYSA-N

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