Dataset: CpNMnS4, G = -3397.898165 + ⅛S8= -398.16539925 = -3,796.06356425

DOI: 10.14469/hpc/15713 Metadata

Created: 2026-02-16 15:48

Last modified: 2026-03-19 07:22

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
CpPMnS4.gjf	1.8 kB	chemical/x-gaussian-input	Gaussian input file
CpPMnS4.log	1.1 MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	21.6 MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3.9 kB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	41.9 MB	chemical/x-rawbinaryarray	Raw Binary Array File
CpPMnS4.out	330.8 kB	application/octet-stream	ORCA EDA output Def2-QZVPP

Subject Keywords

Keyword	Value
Gibbs_Energy	-3397.898165
inchi	InChI=1S/C5H5.C3H9P.Mn.H2S4/c1-2-4-5-3-1;1-4(2)3;;1-3-4-2/h1-5H;1-3H3;;1-2H/q;;+1;/p-1
inchi	InChI=1S/C5H5.C3H9P.Mn.S4/c1-2-4-5-3-1;1-4(2)3;;1-3-4-2/h1-5H;1-3H3;;
inchikey	OCQKCEIEFHPCDQ-UHFFFAOYSA-N
inchikey	MXGIEWYUVCODKP-UHFFFAOYSA-M