Browsing by Author Jover Modrego, Jesús

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jul-2020AcetonitrileJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-132.665080875; Eh
thumbnail.jpeg21-Jul-2020AnilineJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-287.421518073; Eh
thumbnail.jpeg9-May-2016Cl-Jover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRPBEPBE--460.167517893; Eh
thumbnail.jpeg17-Jul-2019Fe-MOF-5Jover Modrego, Jesúsvasp; 5.2.12; 11Nov11 complexGeometry optimizationDFT--730.762688; eV
thumbnail.jpeg17-Jul-2019Fe-OJover Modrego, Jesúsvasp; 5.2.12; 11Nov11 complexGeometry optimizationDFT--735.483206; eV
thumbnail.jpeg17-Jul-2019Fe_2NOJover Modrego, Jesúsvasp; 5.2.12; 11Nov11 complexGeometry optimizationDFT--756.544312; eV
thumbnail.jpeg17-Jul-2019Fe_NNOOJover Modrego, Jesúsvasp; 5.2.12; 11Nov11 complexGeometry optimizationDFT--756.253334; eV
thumbnail.jpeg17-Jul-2019Fe_NOJover Modrego, Jesúsvasp; 5.2.12; 11Nov11 complexGeometry optimizationDFT--743.756508; eV
thumbnail.jpeg17-Jul-2019Fe_NO2Jover Modrego, Jesúsvasp; 5.2.12; 11Nov11 complexGeometry optimizationDFT--749.809964; eV
thumbnail.jpeg17-Jul-2019Fe_NO2_N2OJover Modrego, Jesúsvasp; 5.2.12; 11Nov11 complexGeometry optimizationDFT--771.358333; eV
thumbnail.jpeg17-Jul-2019Fe_ONNOJover Modrego, Jesúsvasp; 5.2.12; 11Nov11 complexGeometry optimizationDFT--756.367625; eV
thumbnail.jpeg17-Jul-2019Fe_ONNO_2Jover Modrego, Jesúsvasp; 5.2.12; 11Nov11 complexGeometry optimizationDFT--756.603198; eV
thumbnail.jpeg17-Jul-2019Fe_ONOJover Modrego, Jesúsvasp; 5.2.12; 11Nov11 complexGeometry optimizationDFT--749.741226; eV
thumbnail.jpeg9-May-2016H2OJover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE--76.3517018433; Eh
thumbnail.jpeg9-May-2016H2O2Jover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE--151.411054333; Eh
thumbnail.jpeg9-May-2016H2O_VASPJover Modrego, Jesúsvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---14.22139457; eV
thumbnail.jpeg21-Jul-2020I-RJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-10384.6447492; Eh
thumbnail.jpeg21-Jul-2020I-R-ACNJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-10517.3180091; Eh
thumbnail.jpeg21-Jul-2020I-SJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-10384.6434197; Eh
thumbnail.jpeg21-Jul-2020I-S-ACNJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-10517.3177137; Eh