C2B2 singlet lowest G = -125.494653
DOI: 10.14469/hpc/10269 Metadata
Created: 2022-03-22 14:52
Last modified: 2022-03-26 07:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C2B2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| C2B2.log | 125KB | chemical/x-gaussian-log | Gaussian log file |
| B2C2-triplet.fchk | 943KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 724 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10267 | A four-atom molecule exhibiting simultaneous compliance with Hückel 4n+2 and Baird 4n selection rules for ring aromaticity. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -125.494653 |
| inchi | InChI=1S/C2B2/c3-1-2(3)4-1 |
| inchikey | QUOMCJCXKXHDSP-UHFFFAOYSA-N |