Me2S-CC 2nd stage wB97XD/Def2-TZVPPD SCRF=DCM, G =-1108.115085 (50.9 lower than TS1) IRC
DOI: 10.14469/hpc/8125 Metadata
Created: 2021-04-25 20:50
Last modified: 2021-04-26 09:24
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C8H12S2/c1-9(2)7-5-6-8-10(3)4/h1-4H3 |
| inchi | InChI=1S/C6H6S.C2H6S/c1-4-5-6-7(2)3;1-3-2/h2-3H3;1-2H3 |
| inchi | InChI=1S/C8H12S2/c1-9(2)7-5-6-8-10(3)4/h1-4H3 |
| inchikey | QHVGHYSSTAFRGK-UHFFFAOYSA-N |
| inchikey | STEVOAOZPXXCBK-UHFFFAOYSA-N |
| inchikey | QHVGHYSSTAFRGK-UHFFFAOYSA-N |