MAXDUK

DOI: 10.14469/hpc/14316 Metadata

Created: 2024-06-07 14:07

Last modified: 2024-06-08 06:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
MAXDUK.gjf 2KB chemical/x-gaussian-input Gaussian input file
MAXDUK.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 28MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/344 braddock

Subject Keywords

KeywordValue
Gibbs_Energy -1498.239248
inchi InChI=1S/C12H14NOSi.Cl.2H2O/c1-15(2)9-13-11-6-4-3-5-10(11)7-8-12(13)14-15;;;/h3-8H,9H2,1-2H3;;2*1H2
inchi InChI=1S/C12H18ClNO3Si/c1-18(2,17(19-13)20-15)9-14-11-6-4-3-5-10(11)7-8-12(14)16-18/h3-8H,9,15H2,1-2H3
inchi InChI=1S/C12H14NOSi.Cl.2H2O/c1-15(2)9-13-11-6-4-3-5-10(11)7-8-12(13)14-15;;;/h3-8H,9H2,1-2H3;;2*1H2
inchikey OTBRAKBIFWSLHO-UHFFFAOYSA-N
inchikey XBJJLSXCBRLWLN-UHFFFAOYSA-N

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