BF3.OEt2 in pyridine. B3LYP+D3BJ/aug-cc-pvdz, B Isotropic = 107.8842
DOI: 10.14469/hpc/10388 Metadata
Created: 2022-04-26 09:53
Last modified: 2022-04-26 17:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input-14.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| input-14.log | 310KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10353 | Amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -558.229114 |
| inchi | InChI=1S/C4H10O.BF3/c1-3-5-4-2;2-1(3)4/h3-4H2,1-2H3; |
| inchi | InChI=1S/C4H10BF3O/c1-3-9(4-2)5(6,7)8/h3-4H2,1-2H3 |
| inchi | InChI=1S/C4H10O.BF3/c1-3-5-4-2;2-1(3)4/h3-4H2,1-2H3; |
| inchikey | MZTVMRUDEFSYGQ-UHFFFAOYSA-N |
| inchikey | KZMGYPLQYOPHEL-UHFFFAOYSA-N |