GABCEV

DOI: 10.14469/hpc/10686 Metadata

Created: 2022-07-21 16:37

Last modified: 2022-07-30 16:01

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
input.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9242 3.3 - PredictionSet-19FNMR

Subject Keywords

KeywordValue
Gibbs_Energy -1392.408817
inchi InChI=1S/C8H3BF9.Na/c10-7(11,12)4-2-1-3-5(8(13,14)15)6(4)9(16,17)18;/h1-3H;
inchi InChI=1S/C8H3BF9.Na/c10-7(11,12)4-2-1-3-5(8(13,14)15)6(4)9(16,17)18;/h1-3H;/q-1;+1
inchi InChI=1S/C8H3BF9.Na/c10-7(11,12)4-2-1-3-5(8(13,14)15)6(4)9(16,17)18;/h1-3H;
inchikey YKYSMXJDTKQZKT-UHFFFAOYSA-N
inchikey IMZXYPOFSVLOAW-UHFFFAOYSA-N

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