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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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_13/OOH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--452.10737303; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_14/OH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--453.91225722; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_14/OOH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--458.34154514; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_16/VAC/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--448.62944025; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_1_/OOH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--451.90205576; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_20/VAC/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--399.23736108; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_23/OH/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--370.56671464; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_11/VAC/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--385.80961629; eV
thumbnail.jpeg19-Feb-2021/beef_molsimps/Ru_3a1_13/VAC/LS INCARCraig, Michaelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-onlyGeometry optimizationDFT--436.89724070; eV
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