Exo_TS1_G16_PCM_dichloromethane_def2qzvpp + dispersion correction, G = -823.651659, ΔΔG = 0.26
DOI: 10.14469/hpc/13254 Metadata
Created: 2023-09-10 14:25
Last modified: 2023-10-08 16:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-TS1-B3LYP+GD3+BJ.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| exo-TS1-B3LYP+GD3+BJ.log | 599KB | chemical/x-gaussian-log | Gaussian log file |
| exo-b2plypd3.fchk | 40MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 75MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13109 | Mechanism of the Swern oxidation: calculations at the Def2-QZVPP level |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13229 | Endo isomer |
| References | 10.14469/hpc/13336 | Reactant |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.651659 |
| inchi | InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3 |
| inchikey | FYDBOVZHGMIMCA-UHFFFAOYSA-N |