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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_11/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-401.56755068; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_14/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-442.88040388; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_16/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-464.15921112; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_19/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-393.33489966; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_1_/OH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-447.47664425; eV
	19-Feb-2021	/beef_molsimps/Ru_32a_32/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-322.25625522; eV
	19-Feb-2021	/beef_molsimps/Ru_32a_34/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-310.58991900; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_16/OH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-459.90593324; eV
	19-Feb-2021	/beef_molsimps/Ru_32a_34/OH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-306.31080240; eV
	19-Feb-2021	/beef_molsimps/Ru_3a1_10/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-431.49202063; eV

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