two o-Cl-Phenylboric acid + two Benzylamine complex, Def2-TZVPP, G = -2313.491566 =-2,389.961969 (Reactant -2,389.981458)
DOI: 10.14469/hpc/12345 Metadata
Created: 2023-03-04 07:13
Last modified: 2025-03-02 16:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ArBOBAr-dimer+2benzylamine-trans-2311.99328.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| ArBOBAr-dimer+2benzylamine-trans-2311.99328.log | 669KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 92MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2313.491566 |
| inchi | InChI=1S/C12H10B2Cl2O3.2C7H9N/c15-11-7-3-1-5-9(11)13(17)19-14(18)10-6-2-4-8-12(10)16;2*8-6-7-4-2-1-3-5-7/h1-8,17-18H;2*1-5H,6,8H2 |
| inchikey | YWWVHUCVJNRKMH-UHFFFAOYSA-N |