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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	Odes-CuₘOₙ₋₁-site-11	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1950.02210650; eV
	5-May-2020	XPS-4R-ox-Cu-2p-Cu⁰	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2201.02304201; eV
	5-May-2020	XPS-4T-ox-Cu-2p-Cu⁰	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2203.23857083; eV
	5-May-2020	XPS-6L-ox-Cu-2p-Cu⁰	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2187.80508465; eV
	14-Nov-2020	9ba-TS1b-3	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.25496360; Eh
	14-Nov-2020	9ba-Int1b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.28235145; Eh
	14-Nov-2020	9bb-Int1a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.27317825; Eh
	14-Nov-2020	9bb-Int3	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.26625952; Eh
	14-Nov-2020	9ba-Int3	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.27137108; Eh
	14-Nov-2020	S27-TS1-2	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1254.38829242; Eh

Results 17901-17910 of 103529 (Search time: 0.011 seconds).