TS1-2NiP1, geometry optimisation (def2tzvpp, MN15L)
DOI: 10.14469/hpc/14098 Metadata
Created: 2024-05-03 19:18
Last modified: 2024-05-04 08:38
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_nickelalactoneformTS_optMN15L_highbasis.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file 1 |
| tBu3PNi_nickelalactoneformTS_optMN15L_highbasis.log | 2MB | chemical/x-gaussian-log | Gaussian output file 1 |
| tBu3PNi_nickelalactoneformTS_optMN15L_highbasis_RERUN.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file 2 |
| tBu3PNi_nickelalactoneformTS_optMN15L_highbasis_RERUN.log | 874KB | chemical/x-gaussian-log | Gaussian output file 2 |
| TS1-2NiP1_MN15L.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.C3H5O2.Ni/c1-10(2,3)13(11(4,5)6)12(7,8)9;1-2-3(4)5;/h1-9H3;1-2H2,(H,4,5); |
| inchikey | RURHLHKOGGVFOT-UHFFFAOYSA-N |