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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

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 35
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jun-2018/DMF_solvent/Cluster_DMF Cluster-1_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-248.438223841; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent/Cluster_DMF Cluster-7_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-1739.14073511; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent/Cluster_DMF Cluster-8_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-1987.58958653; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent/Cluster_DMF Cluster-5_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-1242.23522534; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent/Cluster_DMF Cluster-4_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-993.785438959; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent/Cluster_DMF Cluster-6_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-1490.68909612; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent/Cluster_DMF Cluster-2_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-496.885751227; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent/Cluster_DMF Cluster-3_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-745.332803858; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent Bc-Ligand_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-1112.00363093; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent 4b-ionpair_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-3441.68688851; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent 4a_dimer_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDSDD; 6-31G(d)-3193.24580396; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent 4a_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-1596.59237767; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent 4b-cat-II_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-2867.89993197; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent 4b-cat-I_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-2370.97819770; Eh
thumbnail.jpeg21-Jun-2018/DMF_solvent 4b-ani_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-822.211547005; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent/Clusters_THF Cluster-7_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-1626.73348300; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent/Clusters_THF Cluster-3_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-697.158312519; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent/Clusters_THF Cluster-1_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-232.381992893; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent/Clusters_THF Cluster-8_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-2091.52314217; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent/Clusters_THF Cluster-4_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-929.550840310; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 35
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