DOI: 10.14469/hpc/15668 Metadata

Created: 2026-01-08 09:43

Last modified: 2026-01-10 08:33

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.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
C50-6-3-2.log	927KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	98MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	6KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	167MB	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	-1903.127103
inchi	InChI=1S/C50/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchikey	GYNOILNBFUJRSH-UHFFFAOYSA-N

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