Energy decomposition analysis of hindered alkenes: Tetra-tert-butyl ethene and others.
DOI: 10.14469/hpc/15463 Metadata
Created: 2025-08-13 09:39
Last modified: 2025-08-13 13:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calcuilations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/15462 | PUVCUE NEDA=2 0,1 0,3 0,-3 |
| 10.14469/hpc/15461 | CUBVOK NEDA 0,1 0,3 0,-3 Total Interaction (E) : Total Interaction (E) : -167.921 |
| 10.14469/hpc/15460 | cis-1,2-diphenylethene b3lyp NEDA 0,1 0,3 0,-3 Total Interaction (E) -173.543 |
| 10.14469/hpc/15458 | PUVCUE |
| 10.14469/hpc/15457 | CUBVOK |
| 10.14469/hpc/15456 | tetr-tert-butyl ethene B3LYP/Def2-TZVPP + D3BJ |
| 10.14469/hpc/15464 | tetramethylethene |
| 10.14469/hpc/15465 | Tetramethylethene NEDA=2 0,1 0,3 0,-3 Total Interaction (E) : -176.997 |
| 10.14469/hpc/15459 | tetr-tert-butyl ethene B3LYP/Def2-TZVPP + D3BJ NEDA 0,1 0,3 0,-3 Total Interaction (E) : -135.786 |