Exo_react, B2PLYPD3/Def2-QZVPP, superfine, SCRF=DCM, G = -823.148608, GN 0.000001870 DG = -1.2
DOI: 10.14469/hpc/13249 Metadata
Created: 2023-09-08 06:56
Last modified: 2023-10-08 10:53
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-react1-2-3-2-2-7.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| exo-react1-2-3-2-2-7.log | 170KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 48MB | 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/12945 | Endo isomer |
| References | 10.14469/hpc/13250 | Transition state |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.148608 |
| 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 |