4-COEt- methylenecyclohexane, axial, G = -465.949005
DOI: 10.14469/hpc/13651 Metadata
Created: 2024-01-18 16:43
Last modified: 2024-02-01 14:37
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-11-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-11-3.log | 775KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-11.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/13647 | Spirocyclic-azetidines, R = COEt |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -465.949005 |
| inchi | InChI=1S/C10H16O/c1-3-10(11)9-6-4-8(2)5-7-9/h9H,2-7H2,1H3 |
| inchikey | CSWWHYZQYGFDNR-UHFFFAOYSA-N |