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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
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Subject
- 120 Metathesis
- 120 Olefin metathesis
- 120 Ruthenium
- 84 Carbene ligands
- 84 Ligand design
Program name
- 120 Gaussian
Calculation type