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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2021	NiO(100)-3x3-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-736.79492317; eV
	7-Mar-2021	Ni(100)-3x3-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-372.65996157; eV
	11-Mar-2021	DCM_INTHOMO	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) SDD GEN	-2787.06035680; Eh
	11-Mar-2021	DCM_pyrrolidinone3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) GEN	-365.312604545; Eh
	11-Mar-2021	DCM_azetidinone4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) GEN	-365.288824689; Eh
	7-Mar-2021	2O-doped-Ni(100)-3x3-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-407.89233552; eV
	7-Mar-2021	4O-doped-Ni(100)-3x3-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-419.65766697; eV
	7-Mar-2021	3O-doped-Ni(100)-3x3-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-414.10782265; eV
	7-Mar-2021	NiO(100)-3x3-OCCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-766.36664612; eV
	7-Mar-2021	Ni(100)-3x3-OCCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-401.14617178; eV

Results 62681-62690 of 104471 (Search time: 0.038 seconds).