PhICC + 9,10-dihydroanthracene, Def2-SVPD guess(mix) TS <S**2>= 0.4129 G = -1144.996296
DOI: 10.14469/hpc/7641 Metadata
Created: 2020-12-09 20:20
Last modified: 2020-12-10 15:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 24MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7616 | Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1144.996296 |
| inchi | InChI=1S/C14H11.C6H5I.C2H/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;7-6-4-2-1-3-5-6;1-2/h1-9H,10H2;1-5H;1H |
| inchikey | IGYPXCZKTMBUIT-UHFFFAOYSA-N |