Browsing by Author Morales, Jordi

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Mar-2019Au_bulkMorales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--15.48154533; eV
thumbnail.jpeg28-Mar-2019/Au_facets (100)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--221.73654385; eV
thumbnail.jpeg28-Mar-2019/Au_facets (110)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--257.10802636; eV
thumbnail.jpeg28-Mar-2019/Au_facets (111)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--226.96814030; eV
thumbnail.jpeg28-Mar-2019/Au_facets (32-1)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--222.08543396; eV
thumbnail.jpeg28-Mar-2019/Au_facets (321)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--222.08596613; eV
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-H₂Morales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G** GEN-1.17399895397; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-H₂-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRB3LYP6-31G** GEN-1.17399895401; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-H₂OMorales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G** 6-31+G* GEN-76.3922098093; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-H₂O-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRB3LYP6-31G** 6-31+G* GEN-76.3922098093; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-H₂O-solvMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31G** 6-31+G* GEN-76.4061354; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-MOFMorales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3004.33265667; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-MOF-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3004.33265666; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-OMorales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3079.46593090; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-O-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-3079.46593085; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-OHMorales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3080.12809969; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-OH-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3080.12809963; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-OOHMorales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3155.22457734; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-OOH-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-3155.22457735; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-H₂Morales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G** GEN-1.17853936889; Eh