TI4 ionic, alt resting state CCSD(T) Def2-SVP E=-1079.1525797
DOI: 10.14469/hpc/6222 Metadata
Created: 2019-10-17 09:35
Last modified: 2019-10-17 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 83KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | 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/C6H13B2O6.C3H7NO.CH6N/c1-5(9)12-8(4,13-6(2)10)14-7(3)11;1-3(5)4-2;1-2/h11H,1-4H3;1-2H3,(H,4,5);1-2H3 |
| inchikey | WGTYPPJLLPCJGX-UHFFFAOYSA-N |