ioChem-BD Browse module - collection page
RuC_design Collection home page
Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.
Please use this identifier to cite or link to this collection:
DOI: 10.19061/iochem-bd-6-292
This dataset derived results are published in:
Manuscript title: Automated de Novo Design of Olefin Metathesis Catalysts: Computational and Experimental Analysis of a Simple Thermodynamic Design Criterion
View as
- ROOT
- GeomOpt_OLYP_SMDbenzene
- GeomOpt_OLYP_SMDbenzene_def2TZVPP
- GeomOpt_OLYP_SP_B3LYP
- GeomOpt_OLYP_def2TZVPP
- GeomOpt_PBEPBE_GD3MBJ
- SP_PBEPBE_GD3MBJ_C6H6
Discover
Subject
- 120 Metathesis
- 120 Olefin metathesis
- 120 Ruthenium
- 84 Carbene ligands
- 84 Ligand design
Program name
- 120 Gaussian
Calculation type