Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01_reactant
DOI: 10.14469/hpc/13030 Metadata
Created: 2023-08-11 12:54
Last modified: 2023-08-25 14:51
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01_reactant.gjf | 903 | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01_reactant.log | 826KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 40MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13027 | Endo TS1 WB97XD/def2-QZVPP Model |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13031 | Transition state |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.441613 |
| inchi | InChI=1S/C9H12OS/c1-11(2)10-8-9-6-4-3-5-7-9/h3-7H,1,8H2,2H3 |
| inchikey | DGDMAZFEOJLLBP-UHFFFAOYSA-N |