B2N2: a 10-electron four-atom molecule with Hückel 4n+2 and Baird 4n selection rules for ring aromaticity.
DOI: 10.14469/hpc/10346 Metadata
Created: 2022-04-07 08:39
Last modified: 2022-04-07 13:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/10345 | C2N2 triplet, rowB97Xd/Def2-TZVPP, 6+4, 4n+2 sigma, 4n Huckel guess(alter) G = -185.402493 |
| 10.14469/hpc/10343 | C2N2 triplet, rowB97XD/Def2-TZVPP, 5 sigma, 5 pi! G = -185.422547 |
| 10.14469/hpc/10342 | C2N2 triplet, uwB97XD/Def2-TZVPP, 5 sigma, 5 pi! G = -185.428659 |
| 10.14469/hpc/10341 | C2N2 triplet, wB97Xd/Def2-TZVPP, 6+4, 4n+2 sigma, 4n Huckel guess(alter) G = -185.406248 |
| 10.14469/hpc/10347 | C2N2 triplet, rowB97Xd/Def2-TZVPP, non planar G = -185.445173 |
| 10.14469/hpc/10349 | C2N2 triplet, roCCSD(T)/Def2TZVPP, 6+4 E = -185.109657 |
| 10.14469/hpc/10344 | C2N2 triplet, uCCSD(T)/Def2TZVPP, 5+5, E = -185.114461, G = -185.128572 |