TS 6-8, G = -773.72922, IRC
DOI: 10.14469/hpc/12619 Metadata
Created: 2023-05-29 09:26
Last modified: 2024-06-23 08:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 73397.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 73397.log | 12MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 12MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| TS6-8_tot_ener.svg | 205KB | image/svg+xml | IRC energy profile |
| TS6-8-rms_gnorm.svg | 205KB | image/svg+xml | IRC gradient norm profile |
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/12624 | Def2-TZVPP |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(18)20(17-11-12-17)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t18-,20-/m0/s1 |
| inchikey | CTSZQXRCEVZGLK-ICSRJNTNSA-N |