1,3,5-tri-tert-butyl-1,3,5-triazinane-2,4,6-trione, Cs symmetry saddle=3
DOI: 10.14469/hpc/12438 Metadata
Created: 2023-04-02 20:15
Last modified: 2023-04-05 08:14
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| triazinane-TS-2-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| triazinane-TS-2-2.log | 622KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 43MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -977.953706 |
| inchi | InChI=1S/C15H27N3O3/c1-13(2,3)16-10(19)17(14(4,5)6)12(21)18(11(16)20)15(7,8)9/h1-9H3 |
| inchikey | PSYVHBRGAVDVOP-UHFFFAOYSA-N |