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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/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 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 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 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 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-cat-I_DMFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-2370.97819770; 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-7_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-1626.73348300; Eh
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