TS 9-12, S,R, G = -773.734998 ==> tight TS G = -773.73515
DOI: 10.14469/hpc/13290 Metadata
Created: 2023-09-23 18:24
Last modified: 2024-06-23 08:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-10-8-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-10-8-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-10.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
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 | -773.735155 |
| inchi | InChI=1S/C20H21/c1-3-7-17(8-4-1)19-13-14-20(19,15-16-11-12-16)18-9-5-2-6-10-18/h1-10,15-16,19H,11-14H2/t19-,20-/m0/s1 |
| inchikey | QUOUPUGHAHUQSY-PMACEKPBSA-N |