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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Nov-2018/vacuum/complexes pcl3tame4piramBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1938.39657373; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes pcl3rush4Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-3412.20781076; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes pcl3rhh2o5Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-2213.63144080; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes pcl3ptf5singleteBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-2340.73580107; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes pcl3pdph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-2193.13250564; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes pcl3pdhph32Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-2536.65080911; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes pcl3oso3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-2037.52567426; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes pcl3nbnh24Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-2002.71677592; Eh
thumbnail.jpeg18-Jul-2018THFBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-232.278247223; Eh
thumbnail.jpeg18-Jul-2018I3_TpAg(N2CHCO2Et)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4637.93935649; Eh
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