TS 9-12, 2nd part. TS, mirror invert IRC => 12a G = -773.759426==> Def2-TZVPP G = -774.601269
DOI: 10.14469/hpc/13950 Metadata
Created: 2024-03-29 06:35
Last modified: 2024-06-23 07:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-13-9-6.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-13-9-6.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 34MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 58MB | 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/13302 | Def2-SVP |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -774.601269 |
| inchi | InChI=1S/C20H21/c1-3-8-17(9-4-1)10-7-13-20(16-18-14-15-18)19-11-5-2-6-12-19/h1-6,8-12,16,18H,7,13-15H2/b20-16+ |
| inchikey | ATCOQJRCJDGTMA-CAPFRKAQSA-N |