SEGNAW

DOI: 10.14469/hpc/10689 Metadata

Created: 2022-07-23 12:06

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 2KB chemical/x-gaussian-input Gaussian input file
input.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 17MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -807.177009
inchi InChI=1S/C11H15BF3N/c13-12(14,15)10-6-2-3-7-11(10)16-8-4-1-5-9-16/h2-3,6-7,16H,1,4-5,8-9H2
inchi InChI=1S/C11H15BF3N/c13-12(14)9-5-1-2-6-10(9)16-8-4-3-7-11(16)15(12)17-11/h1-2,5-6,11,16H,3-4,7-8H2
inchi InChI=1S/C11H15BF3N/c13-12(14,15)10-6-2-3-7-11(10)16-8-4-1-5-9-16/h2-3,6-7,16H,1,4-5,8-9H2
inchikey FYNJCYNDTDRHLY-UHFFFAOYSA-N
inchikey UMYWROSCXBKRRZ-UHFFFAOYSA-N

Edit