C3O6, D3h, Def2=-TZVPP, water ts G = -565.696377 DG = 24.0
DOI: 10.14469/hpc/10639 Metadata
Created: 2022-06-26 09:29
Last modified: 2022-07-11 23:41
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C3O6-c3.gjf | 776 | chemical/x-gaussian-input | Gaussian input file |
| C3O6-c3.log | 238KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -565.696377 |
| inchi | InChI=1S/C3O6/c4-1-7-2(5)9-3(6)8-1 |
| inchi | InChI=1S/3CO2/c3*2-1-3 |
| inchi | InChI=1S/C3O6/c4-1-7-2(5)9-3(6)8-1 |
| inchikey | UKSCVSVMDJONIB-UHFFFAOYSA-N |
| inchikey | FFPDLONZSMFWAT-UHFFFAOYSA-N |