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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Jul-2015P0Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-40.4888420984; Eh
thumbnail.jpeg29-Jan-2016P0-7+_in_P-6_(Freq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12337337; Eh
thumbnail.jpeg29-Jan-2016P0-7+_in_P-6_(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12337337; Eh
thumbnail.jpeg14-Jul-2015P1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-79.7699232147; Eh
thumbnail.jpeg21-Oct-2016p1García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg18-Jul-2018P1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4608.22917600; Eh
thumbnail.jpeg14-Jul-2015P2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-119.054144216; Eh
thumbnail.jpeg21-Oct-2016p2García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg18-Jul-2018P2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4647.51422901; Eh
Login required16-Jan-2018P2W17Mateo, AnnaADF; 2017Geometry optimization TSDFTTZP-
Login required16-Jan-2018P2W7ProdMateo, AnnaADF; 2017Geometry optimization TSDFTTZP-
Login required16-Jan-2018P2W7Prod_monoMateo, AnnaADF; 2017Geometry optimization TSDFTTZP-
thumbnail.jpeg14-Jul-2015P3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-158.338597487; Eh
thumbnail.jpeg21-Oct-2016p3García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-Jul-2015P4Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-197.623041714; Eh
thumbnail.jpeg21-Oct-2016p4García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg27-Feb-2018P4Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--449.936008412; Eh
thumbnail.jpeg14-Jul-2015P5Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-236.907504965; Eh
thumbnail.jpeg27-Feb-2018P5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--489.277719840; Eh
thumbnail.jpeg14-Jul-2015P6Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-158.340627138; Eh