3: Cyclopropyl phenyl cation component G = -387.075506 ==> -773.730744 ==> Def2-TZVPP -774.577446
DOI: 10.14469/hpc/13946 Metadata
Created: 2024-03-28 15:05
Last modified: 2024-06-23 07:42
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 72141-15-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 72141-15-3.log | 324KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14360 | Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12604 | Def2-SVPP |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -387.499597 |
| Gibbs_Energy | -774.577446 |
| inchi | InChI=1S/C10H11/c1-2-4-9(5-3-1)8-10-6-7-10/h1-5,8,10H,6-7H2 |
| inchikey | IHKLZCJEMORDSC-UHFFFAOYSA-N |