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Showing results 25070 to 25089 of 25648 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Nov-2018/water/ligands aq-ph3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-343.1413343; Eh
thumbnail.jpeg9-Nov-2018/water/ligands aq-piridinab3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-248.3011298; Eh
thumbnail.jpeg9-Nov-2018/water/ligands aq-sb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-398.4238962; Eh
thumbnail.jpeg9-Nov-2018/water/ligands aq-scnb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-491.1809061; Eh
thumbnail.jpeg9-Nov-2018/water/ligands aq-shb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-398.9308012; Eh
thumbnail.jpeg9-Nov-2018/water/ligands aq-sih3-b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-291.3749712; Eh
thumbnail.jpeg9-Nov-2018/water/ligands aq-sime3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-409.3312962; Eh
thumbnail.jpeg9-Nov-2018/water/ligands aq-xeb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPsdd-15.5393067; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-alcl3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-1623.2351972; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-aucl3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1516.3828649; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-auph3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-478.7803872; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-conh35bb3lyp_singletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-428.3030935; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-cro3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-312.6847663; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-cunh33b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g*; sdd-366.7990246; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-fecl2b3lyp_sextetBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g*; sdd-1044.234641; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-fecl3-b3lyp_highBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g*; sdd-1504.8882614; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-FeCO4b3lyp_test_singletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-577.2863297; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-hgi2b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPsdd-176.5165019; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-incl2b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-922.1682669; Eh
thumbnail.jpeg9-Nov-2018/water/metal_frag aq-ircoph32b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-903.9492345; Eh