Cubane_SO2py_Product_1 (opt freq)
DOI: 10.14469/hpc/1409 Metadata
Created: 2016-08-29 04:34
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/1343 | Cubane boat TS for ring expansion and rearrangement |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C21H25NO6SSi/c1-27-19(24)21-12-10-9-20(14(12)16(21)15(20)13(10)21)17(18(23)28-30(2,3)4)29(25,26)11-7-5-6-8-22-11/h5-8,10,12-17H,9H2,1-4H3/t10-,12-,13+,14+,15-,16-,17-,20-,21-/m1/s1 |
| inchikey | YOODJTWYODUCDX-ZMIMUBHESA-N |