PENHIA

DOI: 10.14469/hpc/14315 Metadata

Created: 2024-06-07 14:06

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
PENHIA-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
PENHIA-2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21MB 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 -1345.585939
inchi InChI=1S/C10H15NO2Si.ClH/c1-14(2,13)8-11-10(12)9-6-4-3-5-7-9;/h3-7,13H,8H2,1-2H3,(H,11,12);1H
inchi InChI=1S/C10H16ClNO2Si/c1-15(13,8-16-17-11)7-12-10(14-15)9-5-3-2-4-6-9/h2-6,12-13H,7-8H2,1H3
inchi InChI=1S/C10H15NO2Si.ClH/c1-14(2,13)8-11-10(12)9-6-4-3-5-7-9;/h3-7,13H,8H2,1-2H3,(H,11,12);1H
inchikey ZBOAMVXQZIRGHY-UHFFFAOYSA-N
inchikey WYFBKEUFGSHMKA-UHFFFAOYSA-N

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