TS 11-11b Def2-SVP, G = -773.749155
DOI: 10.14469/hpc/14497 Metadata
Created: 2024-07-26 15:35
Last modified: 2024-08-01 14:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS11-11b-2-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| TS11-11b-2-2.log | 947KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14359 | Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-SVP |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/14498 | Def2-TZVPP |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -773.749155 |
| inchi | InChI=1S/C20H21/c1-3-9-17(10-4-1)11-7-8-14-20(19-15-16-19)18-12-5-2-6-13-18/h1-6,9-14,19H,7-8,15-16H2/b20-14+ |
| inchikey | HYQJYMRUAFRAMC-XSFVSMFZSA-N |