Dataset: N3-O≡MoS5, G = -2653.370053 NEDA Total Interaction (E) : -177.186

DOI: 10.14469/hpc/15783 Metadata

Created: 2026-03-11 07:52

Last modified: 2026-03-11 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
N3-O=MoS5.gjf	3.0 kB	chemical/x-gaussian-input	Gaussian input file
N3-O=MoS5.log	3.2 MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	158.1 MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5.7 kB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	654.3 MB	chemical/x-rawbinaryarray	Raw Binary Array File

Subject Keywords

Keyword	Value
inchi	InChI=1S/C9H21N3.Mo.O.H2S5/c1-10-4-6-11(2)8-9-12(3)7-5-10;;;1-3-5-4-2/h4-9H2,1-3H3;;;1-2H/q;+2;;/p-2
inchikey	SSTRJUWDPDTIFX-UHFFFAOYSA-L