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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegO-t_13L_001Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----1291.91867127; eV
thumbnail.jpegO-t_13L_105Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----1287.49615937; eV
thumbnail.jpegO-t_13L_136Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----1286.60596086; eV
thumbnail.jpegO-t_13L_198Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----1280.26383946; eV
thumbnail.jpegO2Jover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUPBEPBE--150.189324272; Eh
thumbnail.jpegO2_VASPJover Modrego, Jesúsvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:49:02) gamma-onlyGeometry optimization---9.85271359; eV
thumbnail.jpegOHFunes, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-75.9476898532; Eh
thumbnail.jpeg/optimised_half_capsules AASerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-29.61728887; Eh
thumbnail.jpeg/optimised_half_capsules ABSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-29.62752773; Eh
thumbnail.jpeg/optimised_half_capsules SASerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-29.62636625; Eh
thumbnail.jpeg/optimised_half_capsules SBSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-29.63177915; Eh
thumbnail.jpegOptimization_and_Frequencies_part_1Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-4259.64360019; Eh
thumbnail.jpegOptimization_and_Frequencies_part_2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-4259.64360059; Eh
thumbnail.jpeg/organic 2H2OBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d)-152.749167364; Eh
thumbnail.jpeg/organic benzeneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d)-232.071401356; Eh
thumbnail.jpeg/oxidation/Ru(0001) 0OLi, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---140.78535676; eV
thumbnail.jpeg/oxidation/Ru(0001) 1OLi, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---149.03129006; eV
thumbnail.jpeg/oxidation/Ru(0001) 2OLi, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---156.30329355; eV
thumbnail.jpeg/oxidation/Ru(0001) 3OLi, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---163.18266163; eV
thumbnail.jpeg/oxidation/Ru(0001) 4OLi, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---169.51778849; eV