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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE0-OMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBESDD 6-31G** 6-31+G* GEN-3077.93721558; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE0-O-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUPBE1PBESDD 6-31G** 6-31+G* GEN-3077.93721556; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE0-OOHMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBESDD 6-31G** 6-31+G* GEN-3153.66971875; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE0-OOH-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUPBE1PBESDD 6-31G** 6-31+G* GEN-3153.66971882; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE0-OH-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUPBE1PBESDD 6-31G** 6-31+G* GEN-3078.61706115; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE0-OHMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBESDD 6-31G** 6-31+G* GEN-3078.61706113; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE0-MOFMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBESDD 6-31G** 6-31+G* GEN-3002.87192750; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE0-MOF-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUPBE1PBESDD 6-31G** 6-31+G* GEN-3002.87192750; Eh
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