BOB, B-Me, @wB97XD TS4, G = -1082.583503(-1082.615054) ΔG = 19.8 kcal/mol
DOI: 10.14469/hpc/10509 Metadata
Created: 2022-05-16 20:10
Last modified: 2022-05-21 09:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-7-2-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-7-2-2.log | 459KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 42MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10436 | Kinetic Isotope effects for catalytic amidation using boronate catalysts. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/4515 | Calculation B3LYP+GD3BJ |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1082.583503 |
| inchi | InChI=1S/C7H17B2NO5.C2H4O2.CH5N/c1-6(10-5)13-8(3)15-9(4,12)14-7(2)11;1-2(3)4;1-2/h10,12H,1-5H3;1H3,(H,3,4);2H2,1H3 |
| inchikey | KTOSDSJYNBIDCN-UHFFFAOYSA-N |