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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Sep-2016O-t_13L_001Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1291.91867127; eV
thumbnail.jpeg14-Sep-2016O-t_13L_105Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1287.49615937; eV
thumbnail.jpeg14-Sep-2016O-t_13L_136Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1286.60596086; eV
thumbnail.jpeg14-Sep-2016O-t_13L_198Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1280.26383946; eV
thumbnail.jpeg13-Jul-2018O2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-150.299476879; Eh
thumbnail.jpeg30-Aug-2018O2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d)-150.327271826; Eh
thumbnail.jpeg9-May-2016O2Jover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUPBEPBE--150.189324272; Eh
thumbnail.jpeg15-Oct-2018O2-t-m06lFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06L6-31+g(d)-150.314154363; Eh
thumbnail.jpeg15-Oct-2018O2-t-OPBEFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUOPBE6-31+g(d)-150.268525957; Eh
thumbnail.jpeg9-May-2016O2_VASPJover Modrego, Jesúsvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:49:02) gamma-onlyGeometry optimization---9.85271359; eV
Login required18-Feb-2021/o_Nitrotoluene CarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.537140468; Eh
Login required18-Feb-2021/o_Nitrotoluene CO2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-188.577294570; Eh
Login required18-Feb-2021/o_Nitrotoluene PeroxyformateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-422.135940154; Eh
Login required18-Feb-2021/o_Nitrotoluene PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-248.262865122; Eh
Login required18-Feb-2021/o_Nitrotoluene Py_Add_ProdGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.503948910; Eh
Login required18-Feb-2021/o_Nitrotoluene Reactive_ComplexGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.404221786; Eh
Login required18-Feb-2021/o_Nitrotoluene tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-233.678181370; Eh
Login required18-Feb-2021/o_Nitrotoluene TS_DecompGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.515941371; Eh
Login required18-Feb-2021/o_Nitrotoluene TS_Peroxo_BreakGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.360157288; Eh
Login required18-Feb-2021/o_Nitrotoluene TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.494397986; Eh