DOI: 10.14469/hpc/15670 Metadata

Created: 2026-01-10 08:25

Last modified: 2026-01-10 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
C50-6-3-2-2-7-3-4.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
C50-6-3-2-2-7-3-4.log	491KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	102MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	0	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	176MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/15617	Molecules of the year 2025: Cyclo[48]carbon – bond alternation and Raman Activity Spectrum. Gaussian calculations

Subject Keywords

Keyword	Value
Gibbs_Energy	-1942.865937
inchi	InChI=1S/C51/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchikey	CTYIFZXZDHOLIT-UHFFFAOYSA-N

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