Cl(-)NHMe3(+), Def2-QZVPP, iso position for Cl(-), G = -635.375344

DOI: 10.14469/hpc/13359 Metadata

Created: 2023-10-16 12:16

Last modified: 2023-11-10 06:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
exo-ts1-NMe3-2Cl-2-6-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
exo-ts1-NMe3-2Cl-2-6-3.log 213KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/13106 Mechanism of the Swern oxidation: Associated transition states for K1-k4 vs K0 vs Kinv (Scheme 1)

Subject Keywords

KeywordValue
Gibbs_Energy -635.375344
inchi InChI=1S/C3H10N.Cl/c1-4(2)3;/h4H,1-3H3;
inchi InChI=1S/C3H10ClN/c1-5(2,3)6-4/h1-3H3
inchi InChI=1S/C3H10N.Cl/c1-4(2)3;/h4H,1-3H3;
inchikey ODLMYJIDXUDUMB-UHFFFAOYSA-N
inchikey VGHMQZMQQKPPFG-UHFFFAOYSA-N

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