TS1-2NiP1, IRC (def2tzvpp, B3LYP)
DOI: 10.14469/hpc/14103 Metadata
Created: 2024-05-03 19:33
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 IRC
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| tBu3PNi_nickelalactoneformTS_IRC_B3LYP_gasphase_for.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file (forward) |
| tBu3PNi_nickelalactoneformTS_IRC_B3LYP_gasphase_for.log | 6MB | chemical/x-gaussian-log | Gaussian output file (forward) |
| tBu3PNi_nickelalactoneformTS_IRC_B3LYP_gasphase_rev.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file (reverse) |
| tBu3PNi_nickelalactoneformTS_IRC_B3LYP_gasphase_rev.log | 4MB | chemical/x-gaussian-log | Gaussian output file (reverse) |
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.CO2.Ni/c1-10(2,3)13(11(4,5)6)12(7,8)9;1-2;2-1-3;/h1-9H3;1-2H2;; |
| 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 | BWNMAPSASXMXIE-UHFFFAOYSA-N |
| inchikey | RURHLHKOGGVFOT-UHFFFAOYSA-N |