13a, G = -773.779279, + Cl(-) Def-2TZVPP G = -1235.024202
DOI: 10.14469/hpc/13280 Metadata
Created: 2023-09-22 11:11
Last modified: 2024-06-23 08:39
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 13a-2-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 13a-2-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 25MB | 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 | -1235.024202 |
| inchi | InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(20(18)17-11-12-17)16-9-5-2-6-10-16;/h1-10,17-19H,11-14H2;/t18-,19-;/m0./s1 |
| inchi | InChI=1S/C20H21Cl/c21-20(13-5-2-6-14-20)18-12-11-17(19(18)16-9-10-16)15-7-3-1-4-8-15/h1-8,13-14,16-18H,9-12H2/t17-,18+/m0/s1 |
| inchi | InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(20(18)17-11-12-17)16-9-5-2-6-10-16;/h1-10,17-19H,11-14H2;/t18-,19-;/m0./s1 |
| inchikey | AZHYSDBMGHDHHX-ZWKOTPCHSA-N |
| inchikey | ZUHCKLAYCAKGPU-HLRBRJAUSA-N |