Endo_React_G03_PCM_chlorobenzene_v_01 (Lit E =-823.549808830, G = -823.403586), Single point at lit geometry, no-sphere, E = -823.549842979, DE = 0.021 kcal/mol, G = -823.398765, GN 0.000614813
DOI: 10.14469/hpc/13225 Metadata
Created: 2023-09-03 13:57
Last modified: 2023-09-06 08:52
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_chlorobenzene_v_01_reactant-3.gjf | 978 | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G16_PCM_chlorobenzene_v_01_reactant-3.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13221 | Mechanism of the Swern oxidation: replicating the original G03 calculations, endo-isomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.398765 |
| 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 |