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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Apr-2017	H3O+	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-76.7673119194; Eh
26-Apr-2017	H2O	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-76.3889040602; Eh
26-Apr-2017	flouride	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-99.9474079937; Eh
24-Jul-2020	Mo_2OH_2H2O_watercluster	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
26-Apr-2017	ts_1b-2b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31+g(d); LANL2DZ	-1971.96726912; Eh
26-Apr-2017	1b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-1971.97853112; Eh
1-Dec-2016	/oxidation/Ru(0001)+HHDMA 0O	Li, Qiang	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-313.30381586; eV
1-Dec-2016	/oxidation/Ru(0001)+HHDMA 2O	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-327.24700701; eV
1-Dec-2016	/oxidation/Ru(0001)+HHDMA 4O	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-337.56910475; eV
1-Dec-2016	/oxidation/Ru(0001)+HHDMA 3O	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-331.69948361; eV

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