Endo_TS1_G03_PCM_DCM_v_01
DOI: 10.14469/hpc/12982 Metadata
Created: 2023-08-11 11:50
Last modified: 2023-08-25 14:36
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Kinisot.py command line KIE calculation: "python3 /usr/local/bin/Kinisot.py REACTANT.log TS.log --iso ATOM -t TEMP", where ATOM is number label of transferred proton and TEMP is the temperature (Kelvin)
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Endo_TS1_G03_PCM_DCM_v_01.gjf | 985 | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G03_PCM_DCM_v_01.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Endo_TS1_G03_PCM_DCM_v_01_1_KIE_195K.txt | 1KB | text/plain | Primary KIE |
| Endo_TS1_G03_PCM_DCM_v_01_1_KIE_210K.txt | 1KB | text/plain | Primary KIE |
| Endo_TS1_G03_PCM_DCM_v_01_1_KIE_226K.txt | 1KB | text/plain | Primary KIE |
| Endo_TS1_G03_PCM_DCM_v_01_1_KIE_250K.txt | 1KB | text/plain | Primary KIE |
| Endo_TS1_G03_PCM_DCM_v_01_2_KIE_195K.txt | 1KB | text/plain | Secondary KIE |
| Endo_TS1_G03_PCM_DCM_v_01_2_KIE_210K.txt | 1KB | text/plain | Secondary KIE |
| Endo_TS1_G03_PCM_DCM_v_01_2_KIE_226K.txt | 1KB | text/plain | Secondary KIE |
| Endo_TS1_G03_PCM_DCM_v_01_2_KIE_250K.txt | 1KB | text/plain | Secondary KIE |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12975 | Endo TS1 G03 B3LYP/6-31+G(d,p) Model |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12983 | Reactant |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.400161 |
| inchi | InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3 |
| inchikey | FYDBOVZHGMIMCA-UHFFFAOYSA-N |