C2N2 triplet, roCCSD(T)/Def2TZVPP, 6+4 E = -185.109657
DOI: 10.14469/hpc/10349 Metadata
Created: 2022-04-07 13:25
Last modified: 2022-04-09 19:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C2N2-CCSDT-6-4-2.gjf | 491 | chemical/x-gaussian-input | Gaussian input file |
| C2N2-CCSDT-6-4-2.log | 983KB | chemical/x-gaussian-log | Gaussian log file |
| C2N2-6-4-CCSD.fchk | 841KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 755 | 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 |
|---|---|
| inchi | InChI=1S/C2N2/c3-1-2(3)4-1 |
| inchikey | AVKPPFLLVUCVRZ-UHFFFAOYSA-N |