9b: G = -773.751962
DOI: 10.14469/hpc/12774 Metadata
Created: 2023-07-03 13:38
Last modified: 2024-06-23 08:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 73851.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 73851.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | 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 | -773.751965 |
| inchi | InChI=1S/C20H21/c1-3-9-17(10-4-1)11-7-8-14-20(19-15-16-19)18-12-5-2-6-13-18/h1-6,9-14,19H,7-8,15-16H2/b20-14- |
| inchikey | HYQJYMRUAFRAMC-ZHZULCJRSA-N |