C2N2 triplet, wB97Xd/Def2-TZVPP, 6+4, 4n+2 sigma, 4n Huckel guess(alter) G = -185.406248
DOI: 10.14469/hpc/10341 Metadata
Created: 2022-04-07 07:55
Last modified: 2022-04-07 08:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C2N2.gjf | 357 | chemical/x-gaussian-input | Gaussian input file |
| C2N2.log | 150KB | chemical/x-gaussian-log | Gaussian log file |
| C2N2a.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 742 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10346 | B2N2: a 10-electron four-atom molecule with Hückel 4n+2 and Baird 4n selection rules for ring aromaticity. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -185.406248 |
| inchi | InChI=1S/C2N2/c3-1-2(3)4-1 |
| inchi | InChI=1S/C2N2/c1-3-2-4-1 |
| inchi | InChI=1S/C2N2/c3-1-2(3)4-1 |
| inchikey | CCNOOLBDGVVZIE-UHFFFAOYSA-N |
| inchikey | AVKPPFLLVUCVRZ-UHFFFAOYSA-N |