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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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_oct_desorbed_3_/OH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--387.54443765; 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_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_1_/VAC INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--416.90664961; 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_2_/OOH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--437.16406206; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_oct_desorbed_2_/VAC INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--423.02929097; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_oct_desorbed_3_/OOH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--391.70579565; 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
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