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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Feb-2018BFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--897.593624927; Eh
thumbnail.jpeg20-Feb-2018BOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequencies---448.64546622; eV
thumbnail.jpeg26-Mar-2018BOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimizationPBE--321.90496801; eV
thumbnail.jpeg29-Jan-2016b-B-4+_Optimisation_and_Frequency_CalculationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-880.734016176; Eh
thumbnail.jpeg29-Jan-2016b-M-4+_Optimisation_and_Frequency_CalculationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-880.737464017; Eh
thumbnail.jpeg27-Feb-2018B-OtBuNi, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--487.128328138; Eh
thumbnail.jpeg29-Jan-2016b-P-4+_Frequency_CalculationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-880.739811516; Eh
thumbnail.jpeg29-Jan-2016b-P-4+_OptimisationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-880.739811516; Eh
thumbnail.jpeg21-Oct-2016b1García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg26-Mar-2018B1Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--711.33672930; eV
Login required30-Oct-2018b1_cleanChuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-202554.115288; eV
Login required30-Oct-2018b1_O1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-203418.879521; eV
Login required30-Oct-2018b1_OH1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-203456.425546; eV
Login required30-Oct-2018b1_OOH1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-204324.236762; eV
Login required30-Oct-2018b1nO1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-203421.468372; eV
Login required30-Oct-2018b1nOH1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-203457.720578; eV
Login required30-Oct-2018b1nOOH1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-204325.449562; eV
thumbnail.jpeg26-Mar-2018B2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--711.44619555; eV
Login required21-Jun-2019/B2O4(C2H4)2 AdductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-812.003622612; Eh
Login required21-Jun-2019/B2O4(C2H4)2 After_TS2Mateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1827.40096556; Eh