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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Mar-2022a111_surf-pris-vacancy_refGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--282.08249940; eV
Login required7-Mar-2024A12García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* LANL2DZ GENECP-516.782475217; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2-incl2Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-1243.05200934; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2-incl2_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-1243.143164; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2-oso3Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-636.518317823; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2-oso3_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-636.8316678; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2-pdhph32Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-1135.55864277; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2-pdhph32_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-1135.6307676; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2-pdph3Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-792.004024346; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2-pdph3_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-792.0146388; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2-zrcl5Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-2669.40966472; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2-zrcl5_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-2669.4927579; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2b3lypMorán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* GENECP-320.847732773; Eh
thumbnail.jpeg20-Nov-2021a124triaznme2b3lyp_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* GENECP-320.858321; Eh
Login required7-Mar-2024A14García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* LANL2DZ SDD GENECP-1344.63821974; Eh
Login required7-Mar-2024A15García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* LANL2DZ SDD GENECP-1113.19125741; Eh
Login required7-Mar-2024A16García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* LANL2DZ GENECP-516.316954450; Eh
Login required7-Mar-2024A17García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* LANL2DZ GENECP-516.720817530; Eh
Login required7-Mar-2024A18García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* LANL2DZ GENECP-516.376525313; Eh
Login required7-Mar-2024A18bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* LANL2DZ GENECP-516.377626943; Eh