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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-OOH-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-3156.96289804; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-MOFMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3006.00267538; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-O-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-3081.16007860; Eh
thumbnail.jpeg2-Apr-2020C-3_triplet_(Cu-N2O2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2398.99087987; Eh
thumbnail.jpeg2-Apr-2020C-4_triplet_(Cu-N2O2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2398.98253982; Eh
thumbnail.jpeg2-Apr-2020C-2_triplet_(Cu-N2O2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2398.99482383; Eh
thumbnail.jpeg2-Apr-2020D-2_doublet_(Cu-NO2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2344.29868004; Eh
thumbnail.jpeg2-Apr-2020D_doublet_(Cu-NO2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2344.30874773; Eh
thumbnail.jpeg2-Apr-2020NOOrtuño, ManuelGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G** 6-31+G* GEN-129.890638412; Eh
thumbnail.jpeg2-Apr-2020B_doublet_(Cu-NO)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2269.09771585; Eh
Results 31-40 of 74 (Search time: 0.002 seconds).