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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/ni111/h top	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-191.46017391; eV
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-CO-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-330.14782041; eV
	9-Nov-2018	/noDisp/complexes sin-h2rush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1691.337285; Eh
	9-Nov-2018	/vacuum/complexes imidazolircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1130.16485817; Eh
	9-Nov-2018	/vacuum/complexes imidazolk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-254.418757328; Eh
	9-Nov-2018	/noDisp/complexes sin-h2oniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-590.5127421; Eh
	23-Aug-2018	/slabs/segregation/ni5p4 layer10_P_159_Ni_91	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1281.78357984; eV
	9-Nov-2018	/noDisp/complexes sin-hemno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-332.4243682; Eh
	23-Aug-2018	/ni111/c2h2 3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-213.91348664; eV
	23-Aug-2018	/ni111/c2h2 1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-213.50983152; eV

Results 21911-21920 of 103529 (Search time: 0.015 seconds).