Addn/elim alternative to frag, TS2: addition to carbonyl, full system de-CF2 G=-2417.794191 DG=18.50
DOI: 10.14469/hpc/6460 Metadata
Created: 2019-12-09 13:23
Last modified: 2019-12-18 19:07
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 33MB | 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 | -2417.794191 |
| inchi | InChI=1S/C24H27N2O10.2C4H8O.Na/c1-14(27)32-13-19-18(33-15(2)28)10-20(34-19)26(23(31)25-11-16-8-6-5-7-9-16)12-17-21(29)35-24(3,4)36-22(17)30;2*1-2-4-5-3-1;/h5-9,12,18-20H,10-11,13H2,1-4H3;2*1-4H2;/t18-,19+,20+;;;/m0.../s1 |
| inchikey | AUEXAXYTIASYHB-TZZCRAQJSA-N |