cis-1,2-diphenylethene b3lyp NEDA 0,1 0,3 0,-3 Total Interaction (E) -173.543
DOI: 10.14469/hpc/15460 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 |
|---|---|---|---|
| cis-stilbene-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| cis-stilbene-2.log | 955KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 17MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 75MB | 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/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11- |
| inchikey | PJANXHGTPQOBST-QXMHVHEDSA-N |