Browsing by Author Morán, Lucía

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg20-Nov-2021aimnme2-incl2Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-1227.03348516; Eh
thumbnail.jpeg20-Nov-2021aimnme2-incl2_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-1227.1220754; Eh
thumbnail.jpeg20-Nov-2021aimnme2-oso32Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-620.536923926; Eh
thumbnail.jpeg20-Nov-2021aimnme2-oso32_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-620.8364396; Eh
thumbnail.jpeg20-Nov-2021aimnme2-pdhph32Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-1119.51811956; Eh
thumbnail.jpeg20-Nov-2021aimnme2-pdhph32_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-1119.5844907; Eh
thumbnail.jpeg20-Nov-2021aimnme2-pdph3Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-775.942826979; Eh
thumbnail.jpeg20-Nov-2021aimnme2-pdph3_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-775.9631541; Eh