DOI: 10.14469/hpc/12483 Metadata

Created: 2023-04-18 09:16

Last modified: 2023-05-22 12:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
phenylacetic-acid-dimer.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
phenylacetic-acid-dimer.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	29MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	50MB	chemical/x-rawbinaryarray	Raw Binary Array File
temp=383.85.log	170KB	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	-920.511769
inchi	InChI=1S/2C8H8O2/c2*9-8(10)6-7-4-2-1-3-5-7/h2*1-5H,6H2,(H,9,10)
inchi	InChI=1S/C16H16O4/c1-3-7-13(8-4-1)11-15-17-21-19-16(20-22-18-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2
inchi	InChI=1S/2C8H8O2/c2*9-8(10)6-7-4-2-1-3-5-7/h2*1-5H,6H2,(H,9,10)
inchikey	GKCYKVHTHZEZAI-UHFFFAOYSA-N
inchikey	XTILJCALGBRMPR-UHFFFAOYSA-N

Edit