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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE-MOF-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUPBEPBESDD 6-31G** 6-31+G* GEN-3002.85584352; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE-OHMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBEPBESDD 6-31G** 6-31+G* GEN-3078.62356007; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE-OH-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUPBEPBESDD 6-31G** 6-31+G* GEN-3078.62356005; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE-O-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUPBEPBESDD 6-31G** 6-31+G* GEN-3077.98573647; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE-OMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBEPBESDD 6-31G** 6-31+G* GEN-3077.98573653; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE-OOH-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUPBEPBESDD 6-31G** 6-31+G* GEN-3153.69119839; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE-OOHMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBEPBESDD 6-31G** 6-31+G* GEN-3153.69119843; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE-MOFMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBEPBESDD 6-31G** 6-31+G* GEN-3002.85584360; Eh
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