Dataset: (carbene)2NiS4, G = -4505.584890 + ⅛S8= -398.16539925 = -4,903.75028925

DOI: 10.14469/hpc/15744 Metadata

Created: 2026-02-23 08:30

Last modified: 2026-02-23 09:00

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
ATAVOJ.search1.gjf	4.7 kB	chemical/x-gaussian-input	Gaussian input file
ATAVOJ.search1.log	2.6 MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	139.4 MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	11.0 kB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	234.9 MB	chemical/x-rawbinaryarray	Raw Binary Array File

Subject Keywords

Keyword	Value
Gibbs_Energy	-4505.584890
inchi	InChI=1S/C27H39BN6.Ni.H2S4/c1-25(2,3)29-15-18-32(21-29)28(24-13-11-10-12-14-24,33-19-16-30(22-33)26(4,5)6)34-20-17-31(23-34)27(7,8)9;;1-3-4-2/h10-21H,1-9H3;;1-2H/q;+2;/p-2
inchikey	GUXZJMUOUTVJPP-UHFFFAOYSA-L