DOI: 10.14469/hpc/15625 Metadata

Created: 2025-12-20 08:53

Last modified: 2025-12-20 09:28

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
C18H18-5.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
C18H18-5.log	314KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	18MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	33MB	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	-696.726221
inchi	InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,15-13+,16-14+,17-15+,18-16+,18-17-
inchikey	STQWAGYDANTDNA-DWSNDWDZSA-N

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