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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Jun-2017	Pt411_1HCl5Ptsurf	Almora, Neyvis	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-192.15698668; eV
	12-Jun-2017	Pt411_2HCl5Ptsurf	Almora, Neyvis	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-198.73799597; eV
	12-Jun-2017	Pt111_2HCl4Ptsurf	Almora, Neyvis	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-136.92068041; eV
	9-Jun-2017	/Lv3 Lv3	Swart, Marcel	ADF; 2017	Geometry optimization	DFT	TZ2P	-
	19-Feb-2021	/beef_molsimps/Ru_31a_9_/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-380.12847086; eV
	19-Feb-2021	/beef_molsimps/Ru_32a_31/OH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-349.16897077; eV
	19-Feb-2021	/beef_molsimps/Ru_32a_31/OOH/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-353.25975656; eV
	19-Feb-2021	/beef_molsimps/Ru_32a_31/VAC/LS INCAR	Craig, Michael	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only	Geometry optimization	DFT	-	-338.15545288; eV
	17-Apr-2018	1_HCl_ads	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	-	-	-1198.11468627; eV
	17-Apr-2018	1_HBr_ads	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	-	-	-1197.53234363; eV

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