DOI: 10.14469/hpc/15641 Metadata

Created: 2025-12-23 13:44

Last modified: 2026-03-15 11:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation.

Files

Filename	Size	Type	Description
C14a-4-9.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
C14a-4-9.log	263KB	chemical/x-gaussian-log	Gaussian log file => 1 -ve FC
checkpoint.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	16MB	chemical/x-rawbinaryarray	Raw Binary Array File
C14b1.log	82KB	chemical/x-gaussian-log	Gaussian log file => 0 -ve FC

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	-533.261019
inchi	InChI=1S/C14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1
inchikey	ZMYLPQSIIRATJM-UHFFFAOYSA-N

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