tris(2-2-2-trifluoroethyl) borate-MP2/aug-cc-pvdz/NMR

DOI: 10.14469/hpc/9463 Metadata

Created: 2021-10-10 13:42

Last modified: 2022-04-04 06:14

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
NMR.gjf 1KB chemical/x-gaussian-input Gaussian input file
NMR.log 67KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 17MB 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
inchi InChI=1S/C6H6BF9O3/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16/h1-3H2
inchikey DIEXQJFSUBBIRP-UHFFFAOYSA-N

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