CAZFUE, candidate for smallest angle at 4-coordinate carbon, 48, C2
DOI: 10.14469/hpc/11145 Metadata
Created: 2022-09-10 20:04
Last modified: 2022-09-11 06:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CAZFUE01.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| CAZFUE01.log | 475KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 13MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11148 | What is the largest angle possible at 4-coordinate carbon? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -572.558004 |
| inchi | InChI=1S/C12H10N2/c1-11-5-3-10(8-14)12(11,2)6-4-9(11)7-13/h3-6H,1-2H3/t11-,12-/m0/s1 |
| inchikey | ISVVEFGQHDWTJR-RYUDHWBXSA-N |