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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Oct-2016p2García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg21-Oct-2016e1García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg21-Oct-2016b5García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg21-Oct-2016b4García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-H₂OMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G** 6-31+G* GEN-76.4331284690; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-H₂O-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRB3LYP6-31G** 6-31+G* GEN-76.4331284690; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-H₂O-solvMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31G** 6-31+G* GEN-76.4470812; Eh
thumbnail.jpeg1-Oct-2021tfmvs_9BBN_mJover Modrego, JesúsGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-1152.93333353; Eh
thumbnail.jpeg1-Oct-2021tfmvsCOO_amJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-1023.54063123; Eh
thumbnail.jpeg1-Oct-2021tfmvsCOO_mJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-1023.54203523; Eh
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