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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Nov-2018/vacuum/complexes xecucnBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-305.745126763; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xecunh33Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g*; sdd-382.032383670; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xefecl2sextupBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+g*; sdd-1059.62485221; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xefecl3-baiBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g*; sdd-1520.35016481; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xefecl3-bai_newfixBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g*; sdd-1520.33857139; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xefecl3baiBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+g*; sdd-1520.19216072; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xefecl3bai_newfixBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g*; sdd-1520.19212214; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xefeco4axialBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-592.825906426; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xegacl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1398.35325374; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xegacl3_newfixBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+g*; sdd-1398.34943079; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xehgi2Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYPsdd-192.007425646; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xehgi2_newfixBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPsdd-191.993872548; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xeincl2Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-937.618583106; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xeircoph32Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-919.401966270; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xekBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYPsdd-43.6981951823; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xek_newfixBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPsdd-43.6834177187; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xemno3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-345.117081042; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xemosh3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-1279.90459926; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xenbnh24Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-296.256242747; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes xenbnh24_newfixBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+g*; sdd-296.240554044; Eh