trimethylsilyl trifluoromethanesulfonate

DOI: 10.14469/hpc/9875 Metadata

Created: 2021-11-01 10:40

Last modified: 2022-05-21 09:36

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input2.gjf 1KB chemical/x-gaussian-input Gaussian input file
input2.log 753KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9649 3.3 - Supertesting set 19F NMR

Subject Keywords

KeywordValue
Gibbs_Energy -1479.147968
inchi InChI=1S/C3H9S.CF3O3S/c1-4(2)3;2-1(3,4)8(5,6)7/h1-3H3;
inchi InChI=1S/C4H9F3O3S2/c1-11(2,3)10-12(8,9)4(5,6)7/h1-3H3
inchi InChI=1S/C3H9S.CF3O3S/c1-4(2)3;2-1(3,4)8(5,6)7/h1-3H3;
inchikey RJHIBAIQZVVTND-UHFFFAOYSA-N
inchikey OGBWXNNORYWLAO-UHFFFAOYSA-N

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