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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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 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 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 M06-L-O-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUM06LSDD 6-31G** 6-31+G* GEN-3080.90399882; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 HSE03-H₂-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumROHSE2PBE6-31G** GEN-1.18761439561; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 HSE03-13-O-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUOHSE2PBESDD 6-31G** 6-31+G* GEN-3080.74648537; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE-H₂-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRPBEPBE6-31G** GEN-1.16466336002; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 HSE03-13-OH-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUOHSE2PBESDD 6-31G** 6-31+G* GEN-3081.41083631; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 HSE03-13-H₂O-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumROHSE2PBE6-31G** 6-31+G* GEN-76.4128444707; Eh
Results 1-10 of 21 (Search time: 0.001 seconds).