(P1)Ni 7-member nickelalactone, 4NiP1, geometry optimisation (def2tzvpp, B3LYP)
DOI: 10.14469/hpc/14000 Metadata
Created: 2024-04-06 16:23
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 |
|---|---|---|---|
| tBu3Pnickelalactone_7ring_optB3LYP.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| tBu3Pnickelalactone_7ring_optB3LYP.log | 1MB | chemical/x-gaussian-log | Gaussian output file |
| 4NiP1_B3LYP.xyz | 2KB | 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.C5H9O2.Ni/c1-10(2,3)13(11(4,5)6)12(7,8)9;1-2-3-4-5(6)7;/h1-9H3;1-4H2,(H,6,7); |
| inchikey | GZDQHRCHYKQTGU-UHFFFAOYSA-N |