PhIC2, Def2-TZVPPD/SCRF=DCM, 1,2-substitution reaction, G = -1210.707251
DOI: 10.14469/hpc/10183 Metadata
Created: 2022-03-05 08:18
Last modified: 2022-03-08 13:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input-3.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| input-3.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 31MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10193 | Computational data for "A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2". |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1210.707251 |
| inchi | InChI=1S/2C6H5.2C2I/c2*1-2-4-6-5-3-1;2*1-2-3/h2*1-5H;; |
| inchi | InChI=1S/2C8H6I/c2*1-2-9-8-6-4-3-5-7-8/h2*3-7,9H |
| inchi | InChI=1S/2C6H5.2C2I/c2*1-2-4-6-5-3-1;2*1-2-3/h2*1-5H;; |
| inchikey | GZJIHWDQOYLHES-UHFFFAOYSA-N |
| inchikey | WUJJGOQJVLJSFK-UHFFFAOYSA-N |