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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegP0Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--40.4888420984; Eh
thumbnail.jpegP0-7+_in_P-6_(Freq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12337337; Eh
thumbnail.jpegP0-7+_in_P-6_(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12337337; Eh
thumbnail.jpegP1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--79.7699232147; Eh
thumbnail.jpegP2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--119.054144216; Eh
thumbnail.jpegP3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--158.338597487; Eh
thumbnail.jpegP4Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--197.623041714; Eh
thumbnail.jpegP5Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--236.907504965; Eh
thumbnail.jpegP6Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--158.340627138; Eh
thumbnail.jpegP7Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--236.910069934; Eh
thumbnail.jpegP8Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--197.624728811; Eh
thumbnail.jpegP90-7+_in_P-6_(Freq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12325600; Eh
thumbnail.jpegP90-7+_in_P-6_(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12325600; Eh
thumbnail.jpegPd-CS-bare_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---241.34069578; eV
thumbnail.jpegPd-CS-bare_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---241.23042085; eV
thumbnail.jpegPd-CS-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---264.53337735; eV
thumbnail.jpegPd-CS-H2CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---264.25098250; eV
thumbnail.jpegPd-CS-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---268.48778309; eV
thumbnail.jpegPd-CS-H2COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---268.20084841; eV
thumbnail.jpegPd-CS-H2O_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---256.48286163; eV