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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Apr-2023/CoFeIII LS_Co(II)-vacHegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3576.96975056; Eh
thumbnail.jpeg4-Apr-2023/CoFeIII LS_Co(III)-OHegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3652.03177356; Eh
thumbnail.jpeg4-Apr-2023/CoFeIII IS_Co(III)-OHegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3652.02683697; Eh
thumbnail.jpeg4-Apr-2023/CoFeIII LS_Co(III)-OOHHegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3727.78889657; 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 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.jpeg28-Nov-2020/Complex_(R) Co-OOH_Complex_(R)_Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3727.78889657; Eh
Results 1-10 of 43 (Search time: 0.002 seconds).