Infinitene, C40, C44, C48 versions
DOI: 10.14469/hpc/10002 Metadata
Created: 2021-12-16 08:07
Last modified: 2022-03-21 15:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations of chiroptical properties
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| LinkTW_results.txt | 426 | text/plain | LinkTW Results from program LinkTW |
| infinitene-20-link.gjf | 3KB | chemical/x-gaussian-input | pi-Ribbon for C34 pathway |
| infinitene-xray-link-14-C-D2.xyz | 1KB | chemical/x-xyz | pi-Ribbon for C14 pathway |
| infinitene-34-link.xyz | 3KB | chemical/x-xyz | pi-Ribbon for C34 pathway |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/10000 | Infinitene, optrot, D2 C48 (4n) |
| 10.14469/hpc/10001 | Infinitene, optrot, D2 C40 (4n) |
| 10.14469/hpc/10037 | Infinitene, optrot, C2 C44 (4n+2) |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.6084/m9.figshare.1207997.v3 | LinkTW and LinkTWM Programs for computing Linking numbers, Twist and Writhe for cyclic annulenes. |