Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_bis(trifluoromethyl)
DOI: 10.14469/hpc/13094 Metadata
Created: 2023-08-21 12:50
Last modified: 2023-08-25 15:26
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_def2tzvpp_v_01_reactant_EWG.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_EWG.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 22MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12990 | Endo TS1 B3LYP/def2-TZVPP Model |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13092 | Transition state |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1497.967816 |
| inchi | InChI=1S/C11H10F6OS/c1-19(9(10(12,13)14)11(15,16)17)18-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| inchikey | RVFPSDFZZQFSOQ-UHFFFAOYSA-N |