TS 11-13, Def2-TZVPP G = -774.564901 ==> Cl (-), G = -1234.978370
DOI: 10.14469/hpc/14511 Metadata
Created: 2024-08-05 13:16
Last modified: 2024-08-13 14:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-3-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-3-2.log | 645KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 37MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 67MB | 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 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/14518 | IRC Calculation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1234.978370 |
| inchi | InChI=1S/C20H21.Cl/c1-3-8-16(9-4-1)19-12-7-15-20(19,18-13-14-18)17-10-5-2-6-11-17;/h1-6,8-11,15,18-19H,7,12-14H2;/t19-,20-;/m0./s1 |
| inchikey | OLUKAMRVLVUKAP-FKLPMGAJSA-N |