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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Sep-20171Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31+g(d)-440.126977109; Eh
thumbnail.jpeg8-May-20181_3Int1Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUM06lanl2dz; 6-31+g(d)-1161.76718038; Eh
thumbnail.jpeg8-May-20181_3TSDFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUM06lanl2dz; 6-31+g(d)-1161.75415665; Eh
thumbnail.jpeg8-May-20181_DFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06lanl2dz; 6-31+g(d)-1161.75195677; Eh
thumbnail.jpeg8-May-20181_Int0Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06lanl2dz; 6-31+g(d)-1161.76642489; Eh
thumbnail.jpeg8-May-20181_Int1Fernández, VíctorGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUM06lanl2dz; 6-31+g(d)-1161.78191466; Eh
thumbnail.jpeg8-May-20181_Int1bFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06lanl2dz; 6-31+g(d)-1161.77429017; Eh
thumbnail.jpeg8-May-20181_Int2Fernández, VíctorGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUM06lanl2dz; 6-31+g(d)-1161.82438737; Eh
thumbnail.jpeg8-May-20181_Int3Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06lanl2dz; 6-31+g(d)-971.636685460; Eh
thumbnail.jpeg8-May-20181_MECPFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUM06lanl2dz; 6-31+g(d)-1161.73960331; Eh
thumbnail.jpeg8-May-20181_PFernández, VíctorGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRM06lanl2dz; 6-31+g(d)-1161.85797794; Eh
thumbnail.jpeg8-May-20181_RFernández, VíctorGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRM06lanl2dz; 6-31+g(d)-1011.53613937; Eh
thumbnail.jpeg8-May-20181_R3Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06lanl2dz; 6-31+g(d)-1011.46459979; Eh
thumbnail.jpeg8-May-20181_R_TDFernández, VíctorGaussian; 09; EM64L-G09RevA.02Single point StructureRTD-M06-FClanl2dz; 6-31+g(d)-1011.53613937; Eh
thumbnail.jpeg8-May-20181_TS1Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06lanl2dz; 6-31+g(d)-1161.74199126; Eh
thumbnail.jpeg8-May-20181_TS1bFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06lanl2dz; 6-31+g(d)-1161.73611261; Eh
thumbnail.jpeg8-May-20181_TS2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06lanl2dz; 6-31+g(d)-1161.72755759; Eh
thumbnail.jpeg8-May-20181_TS3Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUM06lanl2dz; 6-31+g(d)-1161.71434669; Eh
thumbnail.jpeg8-May-20181_TSDFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06lanl2dz; 6-31+g(d)-1161.74941391; Eh
thumbnail.jpeg8-May-20181_TSpFernández, VíctorGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUM06lanl2dz; 6-31+g(d)-1161.81391529; Eh