Ionic CCSD, B3LYP+GD3+BJ/Def2-TZVPP, DCM G = -755.850346
DOI: 10.14469/hpc/11208 Metadata
Created: 2022-09-24 09:33
Last modified: 2022-09-24 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ionic-ccsd-5.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| ionic-ccsd-5.log | 208KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 17MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10513 | Project Amide. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -755.850346 |
| inchi | InChI=1S/C4H9B2O6.CH6N/c1-5(9)12-6(2,10-3-7)11-4-8;1-2/h3-4,9H,1-2H3;1-2H3 |
| inchikey | OHJJJNHOLOMVKK-UHFFFAOYSA-N |