CARKIR
DOI: 10.14469/hpc/10699 Metadata
Created: 2022-07-24 19:54
Last modified: 2022-07-30 16:01
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9242 | 3.3 - PredictionSet-19FNMR |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1101.774383 |
| inchi | InChI=1S/C16H9BF3.Na/c18-17(19,20)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11;/h1-9H; |
| inchikey | MCLKPHFZXLVXRQ-UHFFFAOYSA-N |