Bond length alternation (BLA) in large aromatic rings: an experimental reality check.
DOI: 10.14469/hpc/6179 Metadata
Created: 2019-09-29 08:34
Last modified: 2019-10-02 10:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| BLA.qry | 22KB | application/octet-stream | Conquest search query, hexaphyrins |
| BLA-8.qry | 24KB | application/octet-stream | Conquest search query, octaphyrins |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/6182 | EGIHUY Def2-SVPP wB97XD |
| 10.14469/hpc/6178 | EGIHUY Def2-SVPP b3lyp |