2: G = -773.385639 ==> Def2-TZVPP G = -774.223308
DOI: 10.14469/hpc/13954 Metadata
Created: 2024-03-29 16:20
Last modified: 2024-06-23 07:46
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 73631-5-2-7.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 73631-5-2-7.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 33MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 58MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14360 | Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12727 | Def2-SVP |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -774.223308 |
| inchi | InChI=1S/C20H20/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17/h1-10,16,18H,11-14H2/t18-/m0/s1 |
| inchikey | WAHLRTMWTFZJOX-SFHVURJKSA-N |