RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, water, TS for Proton transfer
DOI: 10.14469/hpc/10370 Metadata
Created: 2022-04-16 20:57
Last modified: 2022-04-17 10:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| RAKQOJ-2-2-5-2-2-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| RAKQOJ-2-2-5-2-2-4.log | 473KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 37MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10368 | Geometries of proton transfers: modelled using total energy or free energy? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2893.387668 |
| inchi | InChI=1S/C6HCl5O.C6H7N/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-6-2-4-7-5-3-6/h12H;2-5H,1H3 |
| inchikey | ANHORYSLBSXUMV-UHFFFAOYSA-N |