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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Feb-2021	/beef_molsimps/Ru_41a_2_/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-411.81218223; eV
	19-Feb-2021	/beef_molsimps/Ru_41a_3_/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-366.13689264; eV
	19-Feb-2021	/beef_molsimps/Ru_oct_desorbed_3_/VAC INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-377.33931285; eV
	19-Feb-2021	/beef_molsimps/Ru_oct_desorbed_4_/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-443.61717255; eV
	19-Feb-2021	/beef_molsimps/Ru_oct_desorbed_4_/VAC INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-429.06914047; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_24/OH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-324.83366336; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_27/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-309.43443551; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_29/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-315.19448039; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_30/OH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-280.96355844; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_30/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-285.24123639; eV

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