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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_32a_31/VAC/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--338.15545288; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_32a_31/OH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--349.16897077; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_32a_32/OOH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--337.63581496; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_24/OOH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--329.07991475; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_24/VAC/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--313.57850624; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_26/VAC/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--355.10484105; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_23/VAC/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--359.29431419; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_27/OH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--320.66922156; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_26/OH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--366.35118229; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_26/OOH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--370.54601052; eV
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