Nitrosyl chloride + methanol + methanol Def2-TZVPP
DOI: 10.14469/hpc/15289 Metadata
Created: 2025-06-18 11:56
Last modified: 2025-06-24 15:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint.log | 420KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13171 | The "double-headed" Curly arrow in mechanistic representations |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -821.527537 |
| inchi | InChI=1S/CH3O.CH3.Cl.NO.H2O/c1-2;;;1-2;/h1H3;1H3;;;1H2 |
| inchikey | OXXAFHKARANCHG-UHFFFAOYSA-N |