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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Nov-2018/vacuum/complexes xezncl3_newfixBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+g*; sdd-1623.54111369; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xeznnh3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-298.543139661; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xeZrCl5Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-2364.05863957; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xeZrCl5_newfixBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+g*; sdd-2364.03736071; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xezrome3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-407.950798097; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xezrome3_newfixBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+g*; sdd-407.950270626; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands bpinb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-253.952159707; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands brb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYPsdd-13.4719946959; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands cchb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-76.7241292678; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands ch3-b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-39.8407462168; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands chch2b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-77.9302674723; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands clb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-460.271463404; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands cnb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-92.8629087021; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands cob3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-113.315226395; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands fb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-99.8588397317; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands fenilb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-231.608399085; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands fenilclb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-691.216102400; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands fenilno2b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-436.152282091; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands fenilomeb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-346.136719210; Eh
thumbnail.jpeg9-Nov-2018/vacuum/ligands h2b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-1.17548241164; Eh