DOI: 10.14469/hpc/12590 Metadata

Created: 2023-05-27 10:00

Last modified: 2023-05-30 09:38

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
triphenylsilanol+phenylacetate+amide-7.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
triphenylsilanol+phenylacetate+amide-7.log	5MB	chemical/x-gaussian-log	Gaussian log file
5Si.fchk	168MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	12KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	285MB	chemical/x-rawbinaryarray	Raw Binary Array File
382.85.log	722KB	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	-2193.479580
inchi	InChI=1S/C26H22O2Si.C16H17NO/c27-26(21-22-13-5-1-6-14-22)28-29(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h1-20H,21H2;2-10H,11-12H2,1H3,(H,17,18)
inchi	InChI=1S/C42H39NO3Si/c1-27-21-22-29-26-43-37-25-42-23-10-9-20-36(42)51-50-34-18-11-16-32(39(34)48-42)47(30-14-5-7-17-33(30)49-46-37,45-38(44)24-28-12-3-2-4-13-28)31-15-6-8-19-35(31)52-40(27)41(29)52/h2-23,40-41,43H,24-26H2,1H3/t40-,41+,42+,47-/m1/s1
inchi	InChI=1S/C26H22O2Si.C16H17NO/c27-26(21-22-13-5-1-6-14-22)28-29(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h1-20H,21H2;2-10H,11-12H2,1H3,(H,17,18)
inchikey	BMYCAFOKUAYKPV-RHBRCVOHSA-N
inchikey	AMWAJLCXWDAZAU-UHFFFAOYSA-N

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