CH3-I-CC CCSD/Def2-TZVPP G = -412.764471
DOI: 10.14469/hpc/7165 Metadata
Created: 2020-05-06 16:34
Last modified: 2020-05-08 06:51
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Free energies of CH3I + C2 = -336.945633 + -75.765146 = -412.710779. Reaction free energy = +33.4 kcal/mol.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| CH3I-336.945633.log | 341KB | chemical/x-gaussian-log | Gaussian log file |
| C2-75.765146.log | 189KB | chemical/x-gaussian-log | Gaussian log file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5691 | Startling bonds: revisiting C⩸N⊕, via the helium bond in N≡CHe⊕. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -412.764471 |
| inchi | InChI=1S/C2I.CH3/c1-2-3;/h;1H3 |
| inchi | InChI=1S/C3H4I/c1-3-4-2/h4H,2H3 |
| inchi | InChI=1S/C2I.CH3/c1-2-3;/h;1H3 |
| inchikey | UUPZFIIDWRSWKB-UHFFFAOYSA-N |
| inchikey | HDSHUFULUIEYLF-UHFFFAOYSA-N |