XAQHIH candidate for smallest angle at 4-coordinate carbon (43) 66.5 deviant from tetrahedral
DOI: 10.14469/hpc/11147 Metadata
Created: 2022-09-11 05:45
Last modified: 2022-09-11 06:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| XAQHIH.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| XAQHIH.log | 892KB | chemical/x-gaussian-log | Gaussian log file |
| XAQHIH.fchk | 18MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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 | -765.169374 |
| inchi | InChI=1S/C12H12O4/c1-15-9(13)11-3-5(11)6-4-7(11)8(3)12(4,6)10(14)16-2/h3-8H,1-2H3/t3-,4-,5+,6+,7+,8+,11-,12-/m1/s1 |
| inchikey | SGEXJRBMCINNJF-JMKVNCKRSA-N |