Galvinoxyl alone, Def2-SVPD, SCRF=DCM, G = -1278.418870
DOI: 10.14469/hpc/7755 Metadata
Created: 2021-01-02 21:19
Last modified: 2021-01-04 09:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Galvinoxyl (-1278.418870 + Iodobenzene (-529.126319) + CC (-75.791993) = -1,883.337182 1,2-TS = -1883.404654 Difference 42.3 kca/mol. Corrected for error in CC = 14.4 kcal/mol.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 897KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 60MB | 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/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 | -1278.418870 |
| inchi | InChI=1S/C29H41O2/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/h13-17H,1-12H3 |
| inchikey | GNZDAXRYGVFYPU-UHFFFAOYSA-N |