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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/slabs/segregation/ni3p2 layer4_Ni_39_P_77	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-631.80278879; eV
	23-Aug-2018	/slabs/islanding/ni5p4 1_2_137	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-841.59244303; eV
	23-Aug-2018	/slabs/islanding/ni5p4 1_2_89	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-842.31976209; eV
	23-Aug-2018	/slabs/islanding/ni3p2 2_6_78	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-630.78128424; eV
	23-Aug-2018	/slabs/slabs ni5p4	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-843.17830267; eV
	23-Aug-2018	/gas hexane	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-106.97192028; eV
	9-Nov-2018	/water//water complexes aq-h2feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-578.4848541; Eh
	9-Nov-2018	/water//water complexes aq-h2ofecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1581.3295279; Eh
	9-Nov-2018	/water//water complexes aq-h2ocunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-443.2566553; Eh
	9-Nov-2018	/water//water complexes aq-h2fecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1506.0640119; Eh

Results 22501-22510 of 103529 (Search time: 0.017 seconds).