MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, in gas phase, separated zwitterionic intermediate stacked +- G = -1984.426827 ( -1984.448369) DG = 13.5
DOI: 10.14469/hpc/10412 Metadata
Created: 2022-05-05 09:41
Last modified: 2022-05-06 08:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-14-4-2-2.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-14-4-2-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 25MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 12KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10406 | 3-Methyl-5-phenylpyrazole: a crystallographic enigma? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1984.426827 |
| inchi | InChI=1S/C10H11N2.2C10H10N2.C10H9N2/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7,11-12H,1H3;2*2-7H,1H3,(H,11,12);2-7H,1H3 |
| inchikey | IAIVVFJNZSZYNF-UHFFFAOYSA-N |