Dataset: O=ReCpS4, G = -2135.701282 + ⅛S8= -398.16539925 = -2,533.86668125 dihed 50.2

DOI: 10.14469/hpc/15751 Metadata

Created: 2026-02-26 07:51

Last modified: 2026-03-18 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Member of Collection

DOI	Description
10.14469/hpc/15110	S4/S5/S6 systems

Files

Filename	Size	Type	Description
GEKCAA-Re.gjf	2.0 kB	chemical/x-gaussian-input	Gaussian input file
GEKCAA-Re.log	1.9 MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	25.2 MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4.4 kB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	50.3 MB	chemical/x-rawbinaryarray	Raw Binary Array File
OReCpS4.out	213.9 kB	application/octet-stream	ORCA EDA output Def2-QZVPP

Subject Keywords

Keyword	Value
Gibbs_Energy	-2135.701282
inchi	InChI=1S/C10H15.O.Re.H2S4/c1-6-7(2)9(4)10(5)8(6)3;;;1-3-4-2/h1-5H3;;;1-2H/q;;+2;/p-2
inchikey	HVAZECJJMRJUPC-UHFFFAOYSA-L