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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Nov-2021/Adatoms/Bridge Ru-2-3Morales-Vidal, Jordivasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complexGeometry optimizationDFT--1101.77674008; eV
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 M06-L-OOHMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06LSDD 6-31G** 6-31+G* GEN-3156.68594456; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 M06-L-MOF-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUM06LSDD 6-31G** 6-31+G* GEN-3005.71964106; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 M06-L-OMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06LSDD 6-31G** 6-31+G* GEN-3080.90399888; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 M06-L-OH-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUM06LSDD 6-31G** 6-31+G* GEN-3081.55762053; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 HSE03-H₂O-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumROHSE2PBE6-31G** 6-31+G* GEN-76.4641418859; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE0-H₂O-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRPBE1PBE6-31G** 6-31+G* GEN-76.3483658005; Eh
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 M06-L-MOFMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06LSDD 6-31G** 6-31+G* GEN-3005.71964111; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 HSE03-H₂OMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumROHSE2PBE6-31G** 6-31+G* GEN-76.4641418859; Eh
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