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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2021	2O-doped-Ni(100)-3x3-C	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-390.06258329; eV
	7-Mar-2021	4O-doped-Ni(100)-3x3-C	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-400.60104163; eV
	7-Mar-2021	3O-doped-Ni(100)-3x3-C	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-396.02582533; eV
	7-Mar-2021	1O-doped-Ni(100)-3x3-C	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-384.02364197; eV
	7-Mar-2021	NiO(100)-3x3-C	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-740.97172302; eV
	7-Mar-2021	Cu(100)-3x3-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-255.25189322; eV
	7-Mar-2021	Ni(100)-3x3-C	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-378.46200625; eV
	7-Mar-2021	Cu(100)-3x3-C	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-259.49154420; eV
	11-Mar-2021	DCM_TSHOMO	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-2787.05254444; Eh
	7-Mar-2021	1O-doped-Ni(100)-3x3-CH2-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-418.28150167; eV

Results 63231-63240 of 104471 (Search time: 0.041 seconds).