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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegP0-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--40.4888420984; Eh
thumbnail.jpegP0-7+_in_P-6_(Freq)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12337337; Eh
thumbnail.jpegP0-7+_in_P-6_(Opt)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12337337; Eh
thumbnail.jpegp1García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpegP1-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--79.7699232147; Eh
thumbnail.jpegp2García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpegP2-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--119.054144216; Eh
thumbnail.jpegp3García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpegP3-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--158.338597487; Eh
thumbnail.jpegp4García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpegP4-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--197.623041714; Eh
thumbnail.jpegP5-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--236.907504965; Eh
thumbnail.jpegp6García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpegP6-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--158.340627138; Eh
thumbnail.jpegP7-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--236.910069934; Eh
thumbnail.jpegP8-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--197.624728811; Eh
thumbnail.jpegP90-7+_in_P-6_(Freq)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12325600; Eh
thumbnail.jpegP90-7+_in_P-6_(Opt)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12325600; Eh
thumbnail.jpegPd-arGarcía Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---666.84229473; eV
thumbnail.jpegPd-b1García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---322.18303391; eV