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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Feb-2025/single_point_recalculations_Eel/T25 Mo18O65-17HJunkers, Laura S.ADF; 2019Single pointPBETZP-
thumbnail.jpeg26-Feb-2025/single_point_recalculations_Eel/T25 Mo09O38-18HJunkers, Laura S.ADF; 2019Single pointPBETZP-
thumbnail.jpeg26-Feb-2025/single_point_recalculations_Eel/T25 Mo18O65-18HJunkers, Laura S.ADF; 2019Single pointPBETZP-
thumbnail.jpeg12-Nov-2025/Tc2OCln-2H2O/Tc2OCl10/Tc2OCl10_XC_functional_GGA-PBE/Tc2OCl10_singlet/Tc2OCl10_singlet_closeshell Tc2OCl10_singlet_closeshellHosseini, FarzanehAMS; 2021.101; r94406Geometry optimizationPBE--73.724764; eV
thumbnail.jpeg12-Nov-2025/Tc2OCln-2H2O/Tc2OCl10/Tc2OCl10_XC_functional_GGA-PBE/Tc2OCl10_triplet Tc2OCl10_tripletHosseini, FarzanehAMS; 2021.101; r94406Geometry optimizationPBE--74.221212; eV
thumbnail.jpeg26-Feb-2025/single_point_recalculations_Eel/T25 Mo07O31-14HJunkers, Laura S.ADF; 2019Single pointPBETZP-
thumbnail.jpeg26-Feb-2025/single_point_recalculations_Eel/T25 Mo07O31-13HJunkers, Laura S.ADF; 2019Single pointPBETZP-
thumbnail.jpeg26-Feb-2025/single_point_recalculations_Eel/T25 Mo08O26-0HJunkers, Laura S.ADF; 2019Single pointPBETZP-
thumbnail.jpeg15-Sep-2025/Heptane-cleavage/Heptane-cleavage-flat-surfaces/Ru Ru-C3-C4Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--758.41425999; eV
thumbnail.jpeg15-Sep-2025/Heptane-cleavage/Heptane-cleavage-flat-surfaces/Ru Ru-C1-C6-TSMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--755.51521187; eV
Results 3081-3090 of 101821 (Search time: 0.005 seconds).