TMS wB97XD/aug-cc-pvdz Acetonitrile
DOI: 10.14469/hpc/10595 Metadata
Created: 2022-06-10 17:21
Last modified: 2022-06-10 21:17
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 220KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -449.036045 |
| inchi | InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3 |
| inchikey | CZDYPVPMEAXLPK-UHFFFAOYSA-N |