ClO2 CASSCF(9,10)

DOI: 10.14469/hpc/14524 Metadata

Created: 2024-08-12 10:06

Last modified: 2024-08-13 14:09

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
ClO2-2-2.gjf 329 chemical/x-gaussian-input Gaussian input file
ClO2-2-2.log 1MB chemical/x-gaussian-log Gaussian log file
ClO2.fchk 529KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 500 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 8MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/ClO.O/c1-2;
inchi InChI=1S/ClHO2/c2-1-3/h1H
inchi InChI=1S/ClO.O/c1-2;
inchikey JAOIWBGCOIPZFH-UHFFFAOYSA-N
inchikey YIRGBFIKWFVYMK-UHFFFAOYSA-N
inchikey JAOIWBGCOIPZFH-UHFFFAOYSA-N

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