Browsing by Author Besora, Maria

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2spdph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-870.504849225; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2sptf5singleteBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-1018.11688688; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2sptph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-861.968089686; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2srhh2o5Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-890.995240447; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2srush4Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-2089.57238771; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2ssnme3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-522.280747583; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2stame4piramBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-615.799149306; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2sticl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-1838.24789016; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2swco5Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-1033.30820331; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2syh2o5Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-819.013747627; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2sznch3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-666.200598147; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2szncl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-2007.40495996; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2szncl3_newfix2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+g*; sdd-2007.40013869; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2sznnh3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-682.441283931; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2sZrCl5Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-2747.91148298; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2sZrCl5_newBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+g*; sdd-2747.91336100; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2szrome3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-791.825674659; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2tame4piramBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-217.542172250; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2ticl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1439.98013691; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes h2wco5Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-635.083388777; Eh