Dataset: CPMOTS4 MN15L/Def2-QZVPP -2047.484171 NBO

DOI: 10.14469/hpc/15692 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
CPMOTS4-2047.484171=-5,274.62601-2-3-2.gjf 1.6 kB chemical/x-gaussian-input Gaussian input file
CPMOTS4-2047.484171=-5,274.62601-2-3-2.log 952.9 kB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 61.6 MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3.6 kB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 92.3 MB chemical/x-rawbinaryarray Raw Binary Array File

Subject Keywords

Keyword Value
inchi InChI=1S/2C5H5.Mo.H2S4/c2*1-2-4-5-3-1;;1-3-4-2/h2*1-5H;;1-2H/q;;+2;/p-2
inchikey NWKDLNMPMCRECM-UHFFFAOYSA-L
inchi InChI=1S/2C5H5.Mo.S4/c2*1-2-4-5-3-1;;1-3-4-2/h2*1-5H;;
inchikey IUFOSDRRHCRIDJ-UHFFFAOYSA-N