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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 M06-L-OOH-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUM06LSDD 6-31G** 6-31+G* GEN-3156.68594439; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(O) LS_Co-O_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3651.82179956; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-OH-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3080.12809963; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 PBE-H₂O-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRPBEPBE6-31G** 6-31+G* GEN-76.3475850978; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 HSE03-13-H₂-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumROHSE2PBE6-31G** GEN-1.17693814700; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-H₂-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRB3LYP6-31G** GEN-1.17853936907; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-MOF-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3004.33265666; Eh
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-H₂O-freqMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Single point MinimumRB3LYP6-31G** 6-31+G* GEN-76.3922098093; Eh
Results 21-30 of 43 (Search time: 0.002 seconds).