B2C2 Triplet G = -125.508050
DOI: 10.14469/hpc/10280 Metadata
Created: 2022-03-26 14:10
Last modified: 2022-03-26 17:30
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C2B2-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| C2B2-3.log | 125KB | chemical/x-gaussian-log | Gaussian log file |
| B2C2-triplet.fchk | 943KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 743 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -125.508050 |
| inchi | InChI=1S/C2B2/c1-3-2-4(1)3 |
| inchikey | MRQAAYQTVBWGBB-UHFFFAOYSA-N |