QTAIM analysis of ethyne, HCCH
DOI: 10.14469/hpc/243 Metadata
Created: 2016-02-01 07:02
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
A CASSCF(12,12)/Def2-TZVPP calculation with geometry optimisation of ethyne
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CC.sum | 52KB | application/octet-stream | QTAIM (AIMALL) output files for HCCH |
| HCCH.sum | 70KB | application/octet-stream | QTAIM (AIMALL) output files for HCCH |
| HCCH.sumviz | 483KB | application/octet-stream | QTAIM (AIMALL) output files for HCCH |
| HCCH.extout | 45KB | application/octet-stream | QTAIM (AIMALL) output files for HCCH |
| HCCH.mgp | 17KB | application/octet-stream | QTAIM (AIMALL) output files for HCCH |
| HCCH.mgpviz | 412KB | application/octet-stream | QTAIM (AIMALL) output files for HCCH |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/ch/191867 | Gaussian output files including WFN file |
Subject Keywords
| Keyword | Value |
|---|---|
| inchikey | Open Babel 2.3.90 -- Nov 10 2015 -- 17:34:14 |