Cubane_OMe_Product_1 (opt freq)
DOI: 10.14469/hpc/1411 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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | 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/C16H21NO3Si/c1-19-16-9-7-5-15(11(9)13(16)12(15)10(7)16)8(6-17)14(18)20-21(2,3)4/h7-13H,5H2,1-4H3/t7-,8-,9-,10+,11+,12-,13-,15-,16-/m1/s1 |
| inchikey | QPGYGFNDCDNAFF-BJOZDFAJSA-N |