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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE-H₂O-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRPBEPBE6-31G** 6-31+G* GEN-76.3475850978; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE0-H₂-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRPBE1PBE6-31G** GEN-1.16704685000; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-H₂O-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRB3LYP6-31G** 6-31+G* GEN-76.3922098093; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-H₂O-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRB3LYP6-31G** 6-31+G* GEN-76.4331284690; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 HSE03-H₂O-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumROHSE2PBE6-31G** 6-31+G* GEN-76.4641418859; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 M06-L-OH-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUM06LSDD 6-31G** 6-31+G* GEN-3081.55762053; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE0-H₂O-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRPBE1PBE6-31G** 6-31+G* GEN-76.3483658005; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 M06-L-OOH-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUM06LSDD 6-31G** 6-31+G* GEN-3156.68594439; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 M06-L-O-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUM06LSDD 6-31G** 6-31+G* GEN-3080.90399882; Eh
Results 21-29 of 29 (Search time: 0.001 seconds).