Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_bis(trifluoromethyl) + dispersion G = -1497.995056, ΔG = 18.86
DOI: 10.14469/hpc/13322 Metadata
Created: 2023-09-27 07:23
Last modified: 2024-08-08 08:29
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_02_EWG.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EWG.log | 532KB | 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 |
| Rawbinaryarray.baf | 41MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| endo-CF3-14-195.txt | 1KB | text/plain | Kinisot outputs |
| endo-CF3-14-210.txt | 1KB | text/plain | Kinisot outputs |
| endo-CF3-13-210.txt | 1KB | text/plain | Kinisot outputs |
| endo-CF3-13-195.txt | 1KB | text/plain | Kinisot outputs |
| endo-CF3-13-226.txt | 1KB | text/plain | Kinisot outputs |
| endo-CF3-13-250.txt | 1KB | text/plain | Kinisot outputs |
| endo-CF3-14-250.txt | 1KB | text/plain | Kinisot outputs |
| endo-CF3-14-226.txt | 1KB | text/plain | Kinisot outputs |
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/13323 | Reactant |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1497.995056 |
| inchi | InChI=1S/C7H7O.C4H3F6S/c8-6-7-4-2-1-3-5-7;1-11-2(3(5,6)7)4(8,9)10/h1-5H,6H2;1H3 |
| inchikey | AHQKBPNYSCIRHK-UHFFFAOYSA-N |
| KIE | 1H/2H |