Endo_TS1_G16_PCM_DCM_def2svp_v_01
DOI: 10.14469/hpc/12986 Metadata
Created: 2023-08-11 12:01
Last modified: 2023-09-21 17:00
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_G16_PCM_DCM_def2svp_v_01.gjf | 907 | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G16_PCM_DCM_def2svp_v_01.log | 371KB | chemical/x-gaussian-log | Gaussian log file |
| swern.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Endo_TS1_G16_PCM_DCM_def2svp_v_01_1_KIE_195K.txt | 1KB | text/plain | Primary KIE |
| Endo_TS1_G16_PCM_DCM_def2svp_v_01_1_KIE_210K.txt | 1KB | text/plain | Primary KIE |
| Endo_TS1_G16_PCM_DCM_def2svp_v_01_1_KIE_226K.txt | 1KB | text/plain | Primary KIE |
| Endo_TS1_G16_PCM_DCM_def2svp_v_01_1_KIE_250K.txt | 1KB | text/plain | Primary KIE |
| Endo_TS1_G16_PCM_DCM_def2svp_v_01_2_KIE_195K.txt | 1KB | text/plain | Secondary KIE |
| Endo_TS1_G16_PCM_DCM_def2svp_v_01_2_KIE_210K.txt | 1KB | text/plain | Secondary KIE |
| Endo_TS1_G16_PCM_DCM_def2svp_v_01_2_KIE_226K.txt | 1KB | text/plain | Secondary KIE |
| Endo_TS1_G16_PCM_DCM_def2svp_v_01_2_KIE_250K.txt | 1KB | text/plain | Secondary KIE |
| Endo-ts.log | 371KB | chemical/x-gaussian-log | Gaussian log file, 0.97 scaling factor |
| endosvp-13-195.txt | 1KB | text/plain | Primary KIE, 0.97 scaling factor |
| endosvp-13-210.txt | 1KB | text/plain | Primary KIE, 0.97 scaling factor |
| endosvp-13-226.txt | 1KB | text/plain | Primary KIE, 0.97 scaling factor |
| endosvp-13-250.txt | 1KB | text/plain | Primary KIE, 0.97 scaling factor |
| endosvp-14-195.txt | 1KB | text/plain | Secondary KIE, 0.97 scaling factor |
| endosvp-14-210.txt | 1KB | text/plain | Secondary KIE, 0.97 scaling factor |
| endosvp-14-226.txt | 1KB | text/plain | Secondary KIE, 0.97 scaling factor |
| endosvp-14-250.txt | 1KB | text/plain | Secondary KIE, 0.97 scaling factor |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12984 | Endo TS1 B3LYP/def2-SVP Model |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12985 | Reactant |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -822.942769 |
| inchi | InChI=1S/C9H12OS/c1-11-7-12-9(10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1 |
| 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 |
| inchikey | WBHJKGALGKGKMM-SECBINFHSA-N |
| inchikey | FYDBOVZHGMIMCA-UHFFFAOYSA-N |