TS 9-12, cp rotamer ==> G= -773.744633 ==> rotamer2 G = -773.748375, π-complex RP to 12 = TS G = -773.749264
DOI: 10.14469/hpc/13300 Metadata
Created: 2023-09-25 06:48
Last modified: 2024-06-23 08:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-14-19.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-14-19.log | 577KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-14.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 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -773.749264 |
| inchi | InChI=1S/C20H21/c1-3-8-17(9-4-1)10-7-13-20(16-18-14-15-18)19-11-5-2-6-12-19/h1-6,8-12,16,18H,7,13-15H2/b20-16- |
| inchikey | ATCOQJRCJDGTMA-SILNSSARSA-N |