10, G = -773.772499 ==> epimer G = -773.777898
DOI: 10.14469/hpc/12592 Metadata
Created: 2023-05-27 12:37
Last modified: 2024-06-22 18:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 73687.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 73687.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14359 | Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-SVP |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -773.777898 |
| inchi | InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17/h1-10,16,18-19H,11-14H2/t18-,19+/m0/s1 |
| inchikey | SHEAGXGGBUXRLQ-RBUKOAKNSA-N |