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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_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
	19-Feb-2021	/beef_molsimps/Ru_3a1_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	-	-463.55799257; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_23/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-374.90040354; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_24/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-329.07991475; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_24/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-313.57850624; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_26/OH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-366.35118229; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_27/OH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-320.66922156; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_29/OH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-326.64512051; eV

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