Swern oxidation, React1-endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF= IEFPCM,chloroform, => 1HCCl3 explicit solvents, G -2243.030429
DOI: 10.14469/hpc/13236 Metadata
Created: 2023-09-04 14:00
Last modified: 2023-09-06 17:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 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 | 205KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13154 | Mechanism of the Swern oxidation: Transition state kinetic isotope effect calculations for system with explicit solvent chloroform molecules |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2243.030429 |
| 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 | AKZIRVPQEOIWQH-UHFFFAOYSA-N |