TS 6-9, angle scan => TS G = -773.734038 Def2-TZVPP, G =-774.570589
DOI: 10.14469/hpc/12632 Metadata
Created: 2023-05-29 19:07
Last modified: 2024-06-22 18:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 3670-6-2-6-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 3670-6-2-6-2.log | 861KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 34MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 58MB | chemical/x-rawbinaryarray | Raw Binary Array File |
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 | -774.570589 |
| inchi | InChI=1S/C20H21/c1-3-7-15(8-4-1)17-11-14-20(17)18(16-9-10-16)19(20)12-5-2-6-13-19/h1-8,12-13,16-18H,9-11,14H2/t17-,18+,20-/m1/s1 |
| inchi | InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(18)20(17-11-12-17)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t18-,20-/m1/s1 |
| inchi | InChI=1S/C20H21/c1-3-7-15(8-4-1)17-11-14-20(17)18(16-9-10-16)19(20)12-5-2-6-13-19/h1-8,12-13,16-18H,9-11,14H2/t17-,18+,20-/m1/s1 |
| inchikey | CTSZQXRCEVZGLK-UYAOXDASSA-N |
| inchikey | NUUWHRIFAJXDMF-WSTZPKSXSA-N |