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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_oct_desorbed_6_/OOH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--352.10631194; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_oct_desorbed_4_/OH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--439.11421173; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_oct_desorbed_5_/OH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--393.42514713; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_oct_desorbed_6_/OH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--347.72120646; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_oct_desorbed_3_/VAC INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--377.33931285; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_oct_desorbed_4_/VAC INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--429.06914047; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_oct_desorbed_5_/VAC INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--383.38472933; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_32a_31/OOH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--353.25975656; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_31a_9_/VAC/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--380.12847086; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_32a_32/OH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--333.34918890; eV
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