ZUCWAY

DOI: 10.14469/hpc/10702 Metadata

Created: 2022-07-25 10:34

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 13MB 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 -985.534700
inchi InChI=1S/C9H9BF3O2.Na/c1-15-9(14)6-7-3-2-4-8(5-7)10(11,12)13;/h2-5H,6H2,1H3;
inchi InChI=1S/C9H9BF3O2.Na/c1-15-9(14)6-7-3-2-4-8(5-7)10(11,12)13;/h2-5H,6H2,1H3;/q-1;+1
inchi InChI=1S/C9H9BF3O2.Na/c1-15-9(14)6-7-3-2-4-8(5-7)10(11,12)13;/h2-5H,6H2,1H3;
inchikey YLMDSFXLUXEFFF-UHFFFAOYSA-N
inchikey YGVROHVWBSTLGH-UHFFFAOYSA-N

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