5-nitro-Kemp, wB97XD/Def2-TZVPPD/water, TS G = -792.264975
DOI: 10.14469/hpc/10461 Metadata
Created: 2022-05-11 21:16
Last modified: 2022-05-12 18:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| kemp-5-nitro.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| kemp-5-nitro.log | 784KB | chemical/x-gaussian-log | Gaussian log file |
| kemp.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10465 | Calibration: Decarboxylation of 3-Carboxybenzisoxazole and 5-nitro,3-carboxybenzisoxazole |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -792.264975 |
| inchi | InChI=1S/C8H3N2O5/c9-7(8(12)13)5-3-4(10(14)15)1-2-6(5)11/h1-3H |
| inchikey | VTHXGMJXCAJKCQ-UHFFFAOYSA-N |