Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_bis(dimethylamine)
DOI: 10.14469/hpc/13091 Metadata
Created: 2023-08-21 10:23
Last modified: 2023-08-25 15:27
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_EDG.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_EDG.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 29MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | 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/13110 | Transition state |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1091.497002 |
| inchi | InChI=1S/C7H7O.C6H15N2S/c8-6-7-4-2-1-3-5-7;1-7(2)6(9-5)8(3)4/h1-5H,6H2;1-5H3 |
| inchi | InChI=1S/C13H22N2OS/c1-14(2)13(15(3)4)17(5)16-11-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3 |
| inchi | InChI=1S/C7H7O.C6H15N2S/c8-6-7-4-2-1-3-5-7;1-7(2)6(9-5)8(3)4/h1-5H,6H2;1-5H3 |
| inchikey | SQRHYYKDVSDTHN-UHFFFAOYSA-N |
| inchikey | OUSFCVZLUUKCCL-UHFFFAOYSA-N |