PUVCUE NEDA=2 0,1 0,3 0,-3
DOI: 10.14469/hpc/15462 Metadata
Created: 2025-08-13 09:37
Last modified: 2025-08-13 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PUVCUE-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| PUVCUE-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 43MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 184MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15463 | Energy decomposition analysis of hindered alkenes: Tetra-tert-butyl ethene and others. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C16H32/c1-11(2)13(15(5,6)7)14(12(3)4)16(8,9)10/h11-12H,1-10H3/b14-13+ |
| inchikey | CXTCOLKPZCHBQQ-BUHFOSPRSA-N |