Fluoridation, TS using O Def2-TZVPPD freq -1566.928179
DOI: 10.14469/hpc/4708 Metadata
Created: 2018-09-15 14:57
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 | 10KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 998KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 173MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 9KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4713 | Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1566.928179 |
| inchi | InChI=1S/C33H41FN2O/c1-22(2)26-14-12-15-27(23(3)4)30(26)35-20-21-36(32(35)37-33(34)18-10-9-11-19-33)31-28(24(5)6)16-13-17-29(31)25(7)8/h9-25H,1-8H3 |
| inchi | InChI=1S/C33H42FN2O/c1-22(2)26-14-12-15-27(23(3)4)30(26)35-20-21-36(32(35)37-33(34)18-10-9-11-19-33)31-28(24(5)6)16-13-17-29(31)25(7)8/h9-25,32H,1-8H3 |
| inchikey | FVLAWAMTIXWGHZ-UHFFFAOYSA-N |
| inchikey | KPNXTRMYONHTJR-UHFFFAOYSA-N |