OZOJOD

DOI: 10.14469/hpc/10692 Metadata

Created: 2022-07-23 12:09

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 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 43MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -1522.753982
inchi InChI=1S/C18H16BF3P.Na/c20-19(21,22)17-13-7-8-14-18(17)23(15-9-3-1-4-10-15)16-11-5-2-6-12-16;/h1-14H,23H2;
inchi InChI=1S/C18H16BF3P.Na/c20-19(21,22)17-13-7-8-14-18(17)23(15-9-3-1-4-10-15)16-11-5-2-6-12-16;/h1-14H,23H2;/q-1;+1
inchi InChI=1S/C18H16BF3P.Na/c20-19(21,22)17-13-7-8-14-18(17)23(15-9-3-1-4-10-15)16-11-5-2-6-12-16;/h1-14H,23H2;
inchikey KRBVJGMKKQRZKH-UHFFFAOYSA-N
inchikey YELVEGWHTHXOBH-UHFFFAOYSA-N

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