tris(fluoro-t-butyl)borate, tris(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl) borate, G = -3401.105365
DOI: 10.14469/hpc/11754 Metadata
Created: 2022-11-08 14:02
Last modified: 2022-11-09 11:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Dimethoxyphenylborate-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| Dimethoxyphenylborate-2.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11700 | Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R' |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3401.105365 |
| inchi | InChI=1S/C12BF27O3/c14-4(15,16)1(5(17,18)19,6(20,21)22)41-13(42-2(7(23,24)25,8(26,27)28)9(29,30)31)43-3(10(32,33)34,11(35,36)37)12(38,39)40 |
| inchikey | ZWTOJDDJAARGAE-UHFFFAOYSA-N |