Dataset: (carbene)2NiS5, G = -4903.746221 DG = +2.55

DOI: 10.14469/hpc/15745 Metadata

Created: 2026-02-24 08:24

Last modified: 2026-02-24 13:28

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	5.7 kB	chemical/x-gaussian-input	Gaussian input file
ATAVOJ.search1.log	4.1 MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	145.7 MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	11.1 kB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	243.3 MB	chemical/x-rawbinaryarray	Raw Binary Array File

Subject Keywords

Keyword	Value
Gibbs_Energy	-4903.746221
inchi	InChI=1S/C27H39BN6.Ni.HS3.HS2/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;;1-3-2;1-2/h10-21H,1-9H3;;1H;1H/q;+2;;/p-2
inchikey	OZSDZCKQCXIPPB-UHFFFAOYSA-L
inchi	InChI=1S/C27H39BN6.Ni.H2S5/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;;1-3-5-4-2/h10-21H,1-9H3;;1-2H/q;+2;/p-2
inchikey	AMWTWDUXPVIOCW-UHFFFAOYSA-L