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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Jul-2018	/Second_Set/16A 16A	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-
19-Apr-2018	18	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-1819.30070720; Eh
22-Jul-2018	/Second_Set/18A 18A	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
17-Oct-2017	/Adsorption/niru/7x4 G6_3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-595.97342433; eV
17-Oct-2017	/Adsorption/niru/7x4 G7_1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-595.95736137; eV
22-Jul-2018	/Second_Set/2A 2A	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-
19-Apr-2018	9	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-2646.33880809; Eh
19-Apr-2018	20	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-951.679787065; Eh
8-May-2018	2_R3-1	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	lanl2dz; 6-31+g(d)	-956.115027329; Eh
22-Jul-2018	/Second_Set/2no3_oh 2no3_oh	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-

Results 17031-17040 of 104512 (Search time: 0.011 seconds).