(P1)Ni η2-ethylene complex, 1NiP1, geometry optimisation (def2tzvpp, B3LYP)
DOI: 10.14469/hpc/13995 Metadata
Created: 2024-04-06 16:14
Last modified: 2024-05-04 08:34
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 |
|---|---|---|---|
| tBu3PNi_n2ethylene_optB3LYP.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| tBu3PNi_n2ethylene_optB3LYP.log | 4MB | chemical/x-gaussian-log | Gaussian output file |
| 1NiP1_B3LYP.xyz | 1KB | chemical/x-xyz | .xyz coordinates file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13994 | 5-member nickelalactone formation and ring expansion using tBu3P (P1) as ligand (Computational calculations) |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C12H27P.C2H4.Ni/c1-10(2,3)13(11(4,5)6)12(7,8)9;1-2;/h1-9H3;1-2H2; |
| inchikey | SMWSWCMRPXMSSO-UHFFFAOYSA-N |