BF3*THF-B3LYP+GD3BJ/aug-cc-pvdz
DOI: 10.14469/hpc/9346 Metadata
Created: 2021-10-08 13:47
Last modified: 2022-03-28 15:34
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 | 335KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9858 | B3LYP+GD3BJ/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -557.034641 |
| inchi | InChI=1S/C4H8O.BF3/c1-2-4-5-3-1;2-1(3)4/h1-4H2; |
| inchi | InChI=1S/C4H8BF3O/c6-5(7,8)9-3-1-2-4-9/h1-4H2 |
| inchi | InChI=1S/C4H8O.BF3/c1-2-4-5-3-1;2-1(3)4/h1-4H2; |
| inchikey | XYMZNNGTHKHCJH-UHFFFAOYSA-N |
| inchikey | CHNLPLHJUPMEOI-UHFFFAOYSA-N |