CUBVOK NEDA 0,1 0,3 0,-3 Total Interaction (E) : Total Interaction (E) : -167.921
DOI: 10.14469/hpc/15461 Metadata
Created: 2025-08-13 08:29
Last modified: 2025-08-13 09:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CUBVOK-3.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| CUBVOK-3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 44MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 184MB | 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 |
|---|---|
| inchi | InChI=1S/C18H28/c1-15(5-6-15)13(16(2)7-8-16)14(17(3)9-10-17)18(4)11-12-18/h5-12H2,1-4H3 |
| inchikey | PNMFGCAUVMKQDW-UHFFFAOYSA-N |