Swern oxidation, TS1-endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF= IEFPCM,chloroform, => 2HCCl3 explicit solvents, G = -3662.433348

DOI: 10.14469/hpc/13230 Metadata

Created: 2023-09-04 06:39

Last modified: 2023-09-06 17:57

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_solvated_2.gjf 2KB chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 30MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 58MB 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

Subject Keywords

KeywordValue
Gibbs_Energy -3662.433348
inchi InChI=1S/C7H7O.C2H5S.2CHCl3/c8-6-7-4-2-1-3-5-7;1-3-2;2*2-1(3)4/h1-5H,6H2;1H2,2H3;2*1H
inchi InChI=1S/C11H14Cl6OS/c1-19-7-20-9(8-5-3-2-4-6-8)18(21-10(12,13)14)22-11(15,16)17/h2-6,9H,7H2,1H3/t9-/m1/s1
inchi InChI=1S/C7H7O.C2H5S.2CHCl3/c8-6-7-4-2-1-3-5-7;1-3-2;2*2-1(3)4/h1-5H,6H2;1H2,2H3;2*1H
inchikey RZMKQZNTSBKSMF-SECBINFHSA-N
inchikey AQKJWGGXOBHYGI-UHFFFAOYSA-N

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