tris(trifluoromethanesulfonyl)methanide + trihydroxycarbenium cation, G = -2962.616264, DG = -12.1 ==> Loss of CO2 G = -2774.034451 == -2,962.64878 DG -20.4

DOI: 10.14469/hpc/14308 Metadata

Created: 2024-06-01 14:17

Last modified: 2024-06-02 06:58

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
methanide-2-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
methanide-2-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 25MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 50MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14280 Possible Formation of an Impossible Molecule?

Subject Keywords

KeywordValue
Gibbs_Energy -2774.034451
inchi InChI=1S/C4F9O6S3.H2O.H/c5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13;;/h;1H2;
inchi InChI=1S/C4H3F9O7S3/c5-2(6,7)21(14)1-22(15,3(8,9)10)18-25-20(24-17-21)26-19-23(1,16)4(11,12)13
inchi InChI=1S/C4F9O6S3.H2O.H/c5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13;;/h;1H2;
inchikey LIXFYWDQKGWVPD-UHFFFAOYSA-N
inchikey ZYCSEYAPIAGJHH-UHFFFAOYSA-N

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