Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_reactant_1_explicit_solvent
DOI: 10.14469/hpc/13074 Metadata
Created: 2023-08-18 12:01
Last modified: 2023-08-25 16:09
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_chloroform_def2tzvpp_v_02_reactant_solvated_1.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_reactant_solvated_1.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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/13075 | Transition state |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2242.971554 |
| inchi | InChI=1S/C9H12OS.CHCl3/c1-11(2)10-8-9-6-4-3-5-7-9;2-1(3)4/h3-7H,1,8H2,2H3;1H |
| inchi | InChI=1S/C10H13Cl3OS/c1-15(2)14(16-10(11,12)13)8-9-6-4-3-5-7-9/h3-7H,1,8H2,2H3 |
| inchi | InChI=1S/C9H12OS.CHCl3/c1-11(2)10-8-9-6-4-3-5-7-9;2-1(3)4/h3-7H,1,8H2,2H3;1H |
| inchikey | JDGFNGXFTCNLAX-UHFFFAOYSA-N |
| inchikey | AKZIRVPQEOIWQH-UHFFFAOYSA-N |