Dataset: CPMOTS5 MN15L/Def2-QZVPP, G = -2445.644322 NBO

DOI: 10.14469/hpc/15691 Metadata

Created: 2026-02-07 08:13

Last modified: 2026-02-07 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
CPMOTS5-2445.644322=-5,274.600055-2-3-2-2-2-2.gjf 1.6 kB chemical/x-gaussian-input Gaussian input file
CPMOTS5-2445.644322=-5,274.600055-2-3-2-2-2-2.log 1.0 MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 68.7 MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3.7 kB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 109.1 MB chemical/x-rawbinaryarray Raw Binary Array File

Subject Keywords

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