Swern oxidation, React1-endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF= IEFPCM, chloroform, => 2HCCl3 explicit solvents, G = -3662.438811

DOI: 10.14469/hpc/13228 Metadata

Created: 2023-09-03 18:59

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_reactant_solvated_2.gjf 2KB chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_reactant_solvated_2.log 1MB 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 -3662.438811
inchi InChI=1S/C9H12OS.2CHCl3/c1-11(2)10-8-9-6-4-3-5-7-9;2*2-1(3)4/h3-7H,1,8H2,2H3;2*1H
inchi InChI=1S/C11H14Cl6OS/c1-19(2)18(20-10(12,13)14,21-11(15,16)17)8-9-6-4-3-5-7-9/h3-7H,1,8H2,2H3
inchi InChI=1S/C9H12OS.2CHCl3/c1-11(2)10-8-9-6-4-3-5-7-9;2*2-1(3)4/h3-7H,1,8H2,2H3;2*1H
inchikey YXFYYGCCHJXOEY-UHFFFAOYSA-N
inchikey QVLXFELQAPSHPD-UHFFFAOYSA-N

Edit