Fragmentation, fullest model TS2 ( R)-F G = -2516.959078
DOI: 10.14469/hpc/6524 Metadata
Created: 2019-12-22 07:33
Last modified: 2019-12-22 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 34MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 11KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6432 | Calculations for Fluoro analogues |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2516.959078 |
| inchi | InChI=1S/C24H26FN2O10.2C4H8O.Na/c1-13(28)33-12-17-19(34-14(2)29)18(25)20(35-17)27(23(32)26-10-15-8-6-5-7-9-15)11-16-21(30)36-24(3,4)37-22(16)31;2*1-2-4-5-3-1;/h5-9,11,17-20H,10,12H2,1-4H3;2*1-4H2;/t17-,18-,19-,20-;;;/m1.../s1 |
| inchikey | HQLIDNVKDRLYDZ-QFNVKMGQSA-N |