cylindricine, NMR, optrot
DOI: 10.14469/hpc/12222 Metadata
Created: 2023-01-29 06:58
Last modified: 2023-01-30 12:46
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cycindricine-4.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| cycindricine-4.log | 61KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 61MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 7KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 142MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12231 | Determining absolute configuration: Cylindricine. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C20H32N2O2S/c1-3-4-7-16-12-19(24-15(2)23)18-8-5-6-10-20(18)11-9-17(22(16)20)13-25-14-21/h16-19H,3-13H2,1-2H3/t16-,17+,18-,19+,20+/m1/s1 |
| inchikey | BDGRIDDIUDXEGU-RMMWZPCPSA-N |