Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01_reactant_bis(trifluoromethyl) + dispersion, G = -1498.100754
DOI: 10.14469/hpc/13330 Metadata
Created: 2023-09-28 22:31
Last modified: 2023-10-08 10:26
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-3-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_EWG-3-3.log | 231KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 79MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 134MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13327 | Mechanism of the Swern oxidation: Kinetic isotope effects for novel substituents |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13326 | Transition state |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1498.100754 |
| 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 |