MAKVAZ

DOI: 10.14469/hpc/14671 Metadata

Created: 2024-10-12 16:16

Last modified: 2024-10-12 17:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
MAKVAZ.gjf 4KB chemical/x-gaussian-input Gaussian input file
MAKVAZ.log 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 128MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 11KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 209MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -1842.098832
inchi InChI=1S/C14H26Si2.C5H5.C4H8O.C4H10O.Li.Zr/c1-15(2,3)11-13-9-7-8-10-14(13)12-16(4,5)6;2*1-2-4-5-3-1;1-3-5-4-2;;/h7-10H2,1-6H3;1-5H;1-4H2;3-4H2,1-2H3;;
inchikey QCCJLXMTPDJVJS-UHFFFAOYSA-N

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