Kemp, wB97XD/Def2-TZVPPD/water, GS G = -587.764442
DOI: 10.14469/hpc/10445 Metadata
Created: 2022-05-11 14:26
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.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| kemp-5.log | 415KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | 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 | -587.764442 |
| inchi | InChI=1S/C8H4NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H |
| inchikey | LZOSOKCSINVNEE-UHFFFAOYSA-N |