DOI: 10.14469/hpc/10570 Metadata

Created: 2022-06-02 06:36

Last modified: 2022-06-03 14:26

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-2-2-2-2-9-13-4.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian-2-2-2-2-9-13-4.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	158MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	0	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10513	Project Amide.

Subject Keywords

Keyword	Value
Gibbs_Energy	-2239.547869
inchi	InChI=1S/C27H23B2F2NO5.C7H6O2.CH5N/c1-32-26(20-12-4-2-5-13-20)35-28(22-16-8-10-18-24(22)30)37-29(34,23-17-9-11-19-25(23)31)36-27(33)21-14-6-3-7-15-21;8-7(9)6-4-2-1-3-5-6;1-2/h2-19,32,34H,1H3;1-5H,(H,8,9);2H2,1H3
inchikey	YNTSWFOWPYTNLE-UHFFFAOYSA-N

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