Ethylene geometry optimisation (def2tzvpp, B3LYP)
DOI: 10.14469/hpc/13962 Metadata
Created: 2024-04-05 10:50
Last modified: 2024-05-04 08:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 AVX2 version and C01 revision geometry optimisation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ethylene_optB3LYP_highbasis.gjf | 499 | chemical/x-gaussian-input | Gaussian input file |
| ethylene_optB3LYP_highbasis.log | 96KB | chemical/x-gaussian-log | Gaussian output file |
| ethylene_B3LYP.xyz | 247 | chemical/x-xyz | .xyz coordinates file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13961 | Potential products from the combination of 2 C2H4 and 1 CO2 (Computational calculations) |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C2H4/c1-2/h1-2H2 |
| inchikey | VGGSQFUCUMXWEO-UHFFFAOYSA-N |