14: New product isomer, + HCl, Def2-TZVPP, G = -1235.067565 ==> -1235.068652
DOI: 10.14469/hpc/12916 Metadata
Created: 2023-07-23 16:55
Last modified: 2024-06-23 08:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| AS2303-2-2-6.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| AS2303-2-2-6.log | 373KB | 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 |
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 | -1235.068652 |
| inchi | InChI=1S/C20H20.ClH/c1-3-7-15(8-4-1)18-13-14-19(20(18)17-11-12-17)16-9-5-2-6-10-16;/h1-10,17-18H,11-14H2;1H/t18-;/m0./s1 |
| inchikey | QVFQAUWLICRSSM-FERBBOLQSA-N |