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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_27/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-324.88665000; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_28/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-376.63016585; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_28/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-360.84832609; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_29/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-330.78703482; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_30/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-269.51596133; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_22/OH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-416.27587818; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_22/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-420.44318357; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_23/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-359.29431419; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_26/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-370.54601052; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_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	-	-457.48099472; eV

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