Swern oxidation, React-endo, B3LYP+GD3+BJ/Def2-QZVPP, SCRF= IEFPCM,chloroform, => 1HCCl3 explicit solvents, G = -2243.116298

DOI: 10.14469/hpc/13273 Metadata

Created: 2023-09-18 05:02

Last modified: 2023-10-08 09:29

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_chloroform_def2tzvpp_v_02_reactant_solvated_1-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_reactant_solvated_1-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 68MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 117MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13154 Mechanism of the Swern oxidation: Transition state kinetic isotope effect calculations for system with explicit solvent chloroform molecules

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/13276 Transition state

Subject Keywords

KeywordValue
Gibbs_Energy -2243.116298
inchi InChI=1S/C9H12OS.CHCl3/c1-11(2)10-8-9-6-4-3-5-7-9;2-1(3)4/h3-7H,1,8H2,2H3;1H
inchi InChI=1S/C10H13Cl3OS/c1-15(2)14(16-10(11,12)13)8-9-6-4-3-5-7-9/h3-7H,1,8H2,2H3
inchi InChI=1S/C9H12OS.CHCl3/c1-11(2)10-8-9-6-4-3-5-7-9;2-1(3)4/h3-7H,1,8H2,2H3;1H
inchikey JDGFNGXFTCNLAX-UHFFFAOYSA-N
inchikey AKZIRVPQEOIWQH-UHFFFAOYSA-N

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