3: + Cl(-), Def2-TZVPP G = -1234.993940 alt Cl position G = -1234.991715
DOI: 10.14469/hpc/12812 Metadata
Created: 2023-07-06 12:20
Last modified: 2024-06-23 07:55
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 72222-3-6-5-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 72222-3-6-5-2.log | 379KB | 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 | 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 | -1234.991715 |
| inchi | InChI=1S/C10H11.C10H10.Cl/c2*1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2;1-5,8H,6-7H2; |
| inchikey | BNZRVCHRZUMVBL-UHFFFAOYSA-N |