DOI: 10.14469/hpc/12552 Metadata

Created: 2023-05-15 09:02

Last modified: 2023-05-27 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
triphenylsilimidate-freq-2-7-2-9.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
triphenylsilimidate-freq-2-7-2-9.log	509KB	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	92MB	chemical/x-rawbinaryarray	Raw Binary Array File
382.85.log	279KB	chemical/x-gaussian-log	Temp=383.85

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
Gibbs_Energy	-1133.315749
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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