DOI: 10.14469/hpc/10700 Metadata

Created: 2022-07-25 07:33

Last modified: 2022-07-25 17:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3-5-6.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3-5-6.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	171MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	11KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10513	Project Amide.

Subject Keywords

Keyword	Value
Gibbs_Energy	-3879.506340
inchi	InChI=1S/C27H21B2Cl4NO5.C7H6O2.CH5N/c1-34-26(18-10-4-2-5-11-18)37-28(24-20(30)14-8-15-21(24)31)39-29(36,25-22(32)16-9-17-23(25)33)38-27(35)19-12-6-3-7-13-19;8-7(9)6-4-2-1-3-5-6;1-2/h2-17,34,36H,1H3;1-5H,(H,8,9);2H2,1H3
inchikey	LRHSILYQNVEWFO-UHFFFAOYSA-N

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