DOI: 10.14469/hpc/12542 Metadata

Created: 2023-05-12 16:54

Last modified: 2023-05-23 13:00

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.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
triphenylsilimidate-freq-2.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	168MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	12KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	278MB	chemical/x-rawbinaryarray	Raw Binary Array File
temp=383.85.log	718KB	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	-2193.465012
inchi	InChI=1S/C34H31NOSi.C8H8O2/c1-28-22-24-30(25-23-28)27-35-34(26-29-14-6-2-7-15-29)36-37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33;9-8(10)6-7-4-2-1-3-5-7/h2-25H,26-27H2,1H3;1-5H,6H2,(H,9,10)/b35-34+;
inchi	InChI=1S/C42H39NO3Si/c1-34-27-29-37(30-28-34)33-43(48-46-42(44)32-36-19-9-3-10-20-36)41(31-35-17-7-2-8-18-35)45-47(38-21-11-4-12-22-38,39-23-13-5-14-24-39)40-25-15-6-16-26-40/h2-30H,31-33H2,1H3
inchi	InChI=1S/C34H31NOSi.C8H8O2/c1-28-22-24-30(25-23-28)27-35-34(26-29-14-6-2-7-15-29)36-37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33;9-8(10)6-7-4-2-1-3-5-7/h2-25H,26-27H2,1H3;1-5H,6H2,(H,9,10)/b35-34+;
inchikey	AQNLLYLZGUDNCN-UHFFFAOYSA-N
inchikey	MEUYYJVJYZEMSF-LOSWNTLOSA-N

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