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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jun-2018/THF_solvent/Clusters_THF Cluster-6_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-1394.34265603; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent/Clusters_THF Cluster-5_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(d)-1161.94560096; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent 4b-ani_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-822.204516291; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent 4a_dimer_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDSDD; 6-31G(d)-3193.24057977; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent Bc-Ligand_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-31G(d)-1112.00383035; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent 4b-ionpair_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-3425.62699103; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent 4b-cat-V_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-1723.68709056; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent 4b-cat-VI_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-611.661228919; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent 4a_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-1596.59228271; Eh
thumbnail.jpeg21-Jun-2018/THF_solvent 4b-cat-III_THFMudarra, Ángel Luís; Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDSDD; 6-31G(d)-1723.72355651; Eh
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