TS 8-2, Def2-TZVPP + Cl(-) G = -1235.051579 IRC ==> 8: G = -1235.050993
DOI: 10.14469/hpc/12814 Metadata
Created: 2023-07-06 15:51
Last modified: 2024-06-23 07:53
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-13-7.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-13-7.log | 379KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-13.fchk | 37MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 63MB | 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 | -1235.050993 |
| inchi | InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17;/h1-10,16,18,20H,11-14H2;/t18-,20+;/m0./s1 |
| inchikey | PTRVFKQTBGBGOE-VKLKMBQZSA-N |