TS 9-12b, cp rotamer ==> G= -773.744633 Frozen ==> TS G = -773.743498
DOI: 10.14469/hpc/13299 Metadata
Created: 2023-09-25 06:45
Last modified: 2024-06-23 08:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-15.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-15.log | 353KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-15.fchk | 6MB | 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 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13312 | Def2-TZVPP |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -773.743498 |
| 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 |