tetr-tert-butyl ethene B3LYP/Def2-TZVPP + D3BJ
DOI: 10.14469/hpc/15456 Metadata
Created: 2025-08-12 14:14
Last modified: 2025-08-13 09:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| t-butyl-4.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| t-butyl-4.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 47MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 7KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 83MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15463 | Energy decomposition analysis of hindered alkenes: Tetra-tert-butyl ethene and others. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -707.408578 |
| inchi | InChI=1S/C18H36/c1-15(2,3)13(16(4,5)6)14(17(7,8)9)18(10,11)12/h1-12H3 |
| inchikey | WXTSAYDLWHISDR-UHFFFAOYSA-N |