DOI: 10.14469/hpc/15248 Metadata

Created: 2025-05-25 06:53

Last modified: 2025-11-06 10:28

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
TS3-3.gjf	8KB	chemical/x-gaussian-input	Gaussian input file
TS3-3.log	552KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	34MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	67MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/15204	Mechanism of reaction between titanocene pentasulfide and sulfenyl chloride

Subject Keywords

Keyword	Value
Gibbs_Energy	-4943.858887
inchi	InChI=1S/2C5H5.ClH.Cl.S7.Ti/c2*1-2-4-5-3-1;;;1-2-4-6-7-5-3-1;/h2*1-5H;1H;;;/q;;;;;+1/p-1
inchikey	WUXJBWJJJOQTHJ-UHFFFAOYSA-M

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