DOI: 10.14469/hpc/12577 Metadata

Created: 2023-05-23 07:06

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
N-benzyl-p-Me-benzamide-mixed-dimer-2.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
N-benzyl-p-Me-benzamide-mixed-dimer-2.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	61MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	102MB	chemical/x-rawbinaryarray	Raw Binary Array File

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	-1210.322481
inchi	InChI=1S/C16H17NO.C8H8O2/c1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14;9-8(10)6-7-4-2-1-3-5-7/h2-10H,11-12H2,1H3,(H,17,18);1-5H,6H2,(H,9,10)
inchi	InChI=1S/C24H25NO3/c1-19-12-14-22(15-13-19)18-25-23(16-20-8-4-2-5-9-20)26-30-28-24(27-29-25)17-21-10-6-3-7-11-21/h2-15H,16-18H2,1H3
inchi	InChI=1S/C16H17NO.C8H8O2/c1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14;9-8(10)6-7-4-2-1-3-5-7/h2-10H,11-12H2,1H3,(H,17,18);1-5H,6H2,(H,9,10)
inchikey	UILREUCYMKENNF-UHFFFAOYSA-N
inchikey	IQAVHSKVBYAFAP-UHFFFAOYSA-N

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