Endo_TS1_G16_PCM_dichloromethane_def2qzvpp_v_01, + dispersion correction, G = -823.651250, GN = 0.000002917

DOI: 10.14469/hpc/13229 Metadata

Created: 2023-09-03 19:03

Last modified: 2023-10-11 09:40

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Endo_TS1_G16_PCM_dichloromethane_def2qzvpp_v_01-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_dichloromethane_def2qzvpp_v_01-2.log 512KB chemical/x-gaussian-log Gaussian log file
swern.fchk 40MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 75MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13109 Mechanism of the Swern oxidation: calculations at the Def2-QZVPP level

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/13254 Exo isomer
References 10.14469/hpc/13344 Reactant, derived from "exo" isomer, with 13/14 transposed

Subject Keywords

KeywordValue
Gibbs_Energy -823.651250
inchi InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3
inchi InChI=1S/C9H12OS/c1-11-7-12-9(10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1
inchi InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3
inchikey WBHJKGALGKGKMM-SECBINFHSA-N
inchikey FYDBOVZHGMIMCA-UHFFFAOYSA-N

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