Pre-Reactant b3lyp/Def2-svpp, adamantyl aldehyde G = -503.491809
DOI: 10.14469/hpc/9923 Metadata
Created: 2021-11-09 09:57
Last modified: 2021-11-11 09:56
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-7-3-2-3-2-2-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-7-3-2-3-2-2-4.log | 534KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/9961 | Associated reactant, G = -1441.414939 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -503.491809 |
| inchi | InChI=1S/C11H16O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2/t8-,9+,10-,11- |
| inchikey | DZULQZKFBAHSRX-BIBSGERRSA-N |