Dataset: Cp2ScS5 (-) NBO7

DOI: 10.14469/hpc/15711 Metadata

Created: 2026-02-16 07:40

Last modified: 2026-02-21 08:41

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
CYPTIS5-3227.141839-5,274.62601-3-2.gjf 1.7 kB chemical/x-gaussian-input Gaussian input file
CYPTIS5-3227.141839-5,274.62601-3-2.log 2.0 MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 111.9 MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3.7 kB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 142.6 MB chemical/x-rawbinaryarray Raw Binary Array File

Subject Keywords

Keyword Value
inchi InChI=1S/2C5H5.H2S5.Sc/c2*1-2-4-5-3-1;1-3-5-4-2;/h2*1-5H;1-2H;/q;;;+2/p-2
inchikey WEROEWRLSPMXPE-UHFFFAOYSA-L
inchi InChI=1S/2C5H5.S5.Sc/c2*1-2-4-5-3-1;1-3-5-4-2;/h2*1-5H;;
inchikey TWZQVQUENYFRPM-UHFFFAOYSA-N