CC-IPh + Galvinoxyl reactant, Def2-SVPD, E =-1884.0960 G = -1883.445880
DOI: 10.14469/hpc/7648 Metadata
Created: 2020-12-11 12:43
Last modified: 2021-02-06 18:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 9KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 93MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 11KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| Galv+CCIPh_den1.xyz | 3KB | chemical/x-xyz | Coordinate file |
| Galv+CCIPh_den1.jvxl | 182KB | chemical/x-jvxl | SCF-NCI JVXL surface |
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 | -1883.445880 |
| inchi | InChI=1S/C29H41O2.C8H6I/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12;1-2-9-8-6-4-3-5-7-8/h13-17H,1-12H3;3-7,9H |
| inchi | InChI=1S/C29H41O2.C6H5.C2I/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12;1-2-4-6-5-3-1;1-2-3/h13-17H,1-12H3;1-5H; |
| inchikey | UHKNLDLNXIULDM-UHFFFAOYSA-N |
| inchikey | LGMUAVPQHNGRRP-UHFFFAOYSA-N |