VEQMIP

DOI: 10.14469/hpc/14318 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
VEQMIP.gjf 2KB chemical/x-gaussian-input Gaussian input file
VEQMIP.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 30MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/344 braddock

Subject Keywords

KeywordValue
Gibbs_Energy -1425.601230
inchi InChI=1S/C10H20NOSi.Cl.2H2O/c1-13(2)9-11-8-6-4-3-5-7-10(11)12-13;;;/h3-9H2,1-2H3;;2*1H2
inchi InChI=1S/C10H24ClNO3Si/c1-16(2,15(17-11)18-13)9-12-8-6-4-3-5-7-10(12)14-16/h3-9,13H2,1-2H3
inchi InChI=1S/C10H20NOSi.Cl.2H2O/c1-13(2)9-11-8-6-4-3-5-7-10(11)12-13;;;/h3-9H2,1-2H3;;2*1H2
inchikey AESNRDXKDAKMRE-UHFFFAOYSA-N
inchikey ONNGFSNTHDBTOB-UHFFFAOYSA-N

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