1, G = -386.655237 Def2-TZVPP G = -387.077894
DOI: 10.14469/hpc/12642 Metadata
Created: 2023-06-01 07:00
Last modified: 2024-06-22 18:50
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 74284.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 74284.log | 253KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14360 | Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -387.077894 |
| inchi | InChI=1S/C10H10/c1-2-4-9(5-3-1)8-10-6-7-10/h1-5,8H,6-7H2 |
| inchikey | VXAOEHNEGSMNAU-UHFFFAOYSA-N |