ioChem-BD Browse - Institute of Chemical Research of Catalonia: New_Vistas_in_Transmetalation_with_Discrete_AgCF3

New_Vistas_in_Transmetalation_with_Discrete_AgCF3_Species 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-1-82

This dataset derived results are published in:

Manuscript title: New Vistas in Transmetalation with Discrete “AgCF3” Species: Implications in Pd‐Mediated Trifluoromethylation Reactions

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201802586

Browse

Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 35

next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-1_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-248.438223841; Eh
21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-7_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1739.14073511; Eh
21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-8_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1987.58958653; Eh
21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-5_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1242.23522534; Eh
21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-4_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-993.785438959; Eh
21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-6_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1490.68909612; Eh
21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-2_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-496.885751227; Eh
21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-3_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-745.332803858; Eh
21-Jun-2018	/DMF_solvent Bc-Ligand_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1112.00363093; Eh
21-Jun-2018	/DMF_solvent 4b-ionpair_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-3441.68688851; Eh
21-Jun-2018	/DMF_solvent 4a_dimer_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	SDD; 6-31G(d)	-3193.24580396; Eh
21-Jun-2018	/DMF_solvent 4a_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-1596.59237767; Eh
21-Jun-2018	/DMF_solvent 4b-cat-II_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-2867.89993197; Eh
21-Jun-2018	/DMF_solvent 4b-cat-I_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-2370.97819770; Eh
21-Jun-2018	/DMF_solvent 4b-ani_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-822.211547005; Eh
21-Jun-2018	/THF_solvent/Clusters_THF Cluster-7_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1626.73348300; Eh
21-Jun-2018	/THF_solvent/Clusters_THF Cluster-3_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-697.158312519; Eh
21-Jun-2018	/THF_solvent/Clusters_THF Cluster-1_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-232.381992893; Eh
21-Jun-2018	/THF_solvent/Clusters_THF Cluster-8_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-2091.52314217; Eh
21-Jun-2018	/THF_solvent/Clusters_THF Cluster-4_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-929.550840310; Eh