DOI: 10.14469/hpc/10754 Metadata

Created: 2022-07-29 07:42

Last modified: 2022-07-30 16:01

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-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3-4-8.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3-4-8.log	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	193MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	13KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10513	Project Amide.

Subject Keywords

Keyword	Value
Gibbs_Energy	-2198.190878
inchi	InChI=1S/C31H33B2NO5.C7H6O2.CH5N/c1-22-14-12-15-23(2)28(22)32(37-30(34-5)26-18-8-6-9-19-26)39-33(36,29-24(3)16-13-17-25(29)4)38-31(35)27-20-10-7-11-21-27;8-7(9)6-4-2-1-3-5-6;1-2/h6-21,34,36H,1-5H3;1-5H,(H,8,9);2H2,1H3
inchikey	IVGMZZUGEFZFJR-UHFFFAOYSA-N

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