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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water//water complexes aq-h2znch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-268.0910785; Eh
	13-Apr-2023	/CO2-activation-3H2O Pd(111)-(3x3)-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-252.04506128; eV
	23-Jul-2018	/Isobutene/Pt/111/1H C4H8	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-346.91935768; eV
	23-Aug-2018	/slabs/islanding/ni5p4 2_12_136	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-841.77750486; 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
	9-Nov-2018	/water//water complexes aq-h2optf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-695.2517305; Eh
	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/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	/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

Results 27601-27610 of 104510 (Search time: 0.017 seconds).