DOI: 10.14469/hpc/11955 Metadata

Created: 2022-11-28 10:26

Last modified: 2025-03-02 16:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
8-5-3-2-2.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
8-5-3-2-2.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	28MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	0	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/15018	Catalytic amidation: Miscellaneous

Subject Keywords

Keyword	Value
Gibbs_Energy	-3076.118882
inchi	InChI=1S/C19H19B2Cl2NO3.C14H13NO.C7H6O2/c22-18-12-6-4-10-16(18)20(25)27-21(26,17-11-5-7-13-19(17)23)24-14-15-8-2-1-3-9-15;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-13,25-26H,14,24H2;1-10H,11H2,(H,15,16);1-5H,(H,8,9)
inchikey	IHXRFZKSCBVMTO-UHFFFAOYSA-N

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