TS 6 - 9a, G = -773.728780 epimer H-mig, G = -773.729494 IRC ==> Def2-TZVPP, G = -774.565916
DOI: 10.14469/hpc/13318 Metadata
Created: 2023-09-26 15:19
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 |
|---|---|---|---|
| checkpoint-4-2-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-4-2-3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-4.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/12667 | Def2-SVP |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -774.565916 |
| 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 |