4-methyl methylenecyclohexane, equatorial, G = -313.267125
DOI: 10.14469/hpc/13624 Metadata
Created: 2024-01-15 12:20
Last modified: 2024-01-18 19:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| spirocyclic-azetidines-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| spirocyclic-azetidines-3.log | 539KB | chemical/x-gaussian-log | Gaussian log file |
| spirocyclic-azetidines.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13644 | Spirocyclic azetidines, R = Me |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -313.267125 |
| inchi | InChI=1S/C8H14/c1-7-3-5-8(2)6-4-7/h8H,1,3-6H2,2H3 |
| inchikey | DRTOPLRMDZJIGV-UHFFFAOYSA-N |