Endo_TS1_G16_PCM_DCM_def2svp_v_01_reactant B3LYP/def2svp ==> exo-reactant
DOI: 10.14469/hpc/13338 Metadata
Created: 2023-10-09 09:54
Last modified: 2023-10-09 10:58
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-react.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| exo-react.log | 593KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13337 | Mechanism of the Swern oxidation: Conformational analysis of reactants 2 and 3 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -822.949408 |
| inchi | InChI=1S/C9H12OS/c1-11(2)10-8-9-6-4-3-5-7-9/h3-7H,1,8H2,2H3 |
| inchikey | DGDMAZFEOJLLBP-UHFFFAOYSA-N |