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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom3_nox_w8_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-935.3037785; Eh
	28-May-2022	/CuAg Ag(711)-3x3-O-CHCH2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-172.67675581; eV
	14-Nov-2020	9b-TS6-7b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1448.57804943; Eh
	5-May-2020	Odes-CuₘOₙ-site-7	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1828.96572849; eV
	5-May-2020	XPS-6L-red-Cu-2p-245	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2080.62466816; eV
	5-May-2020	XPS-6L-red-Cu-2p-246	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2080.58922616; eV
	5-May-2020	XPS-6L-red-Cu-2p-240	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2080.05294690; eV
	5-May-2020	XPS-6L-red-Cu-2p-247	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2080.56101960; eV
	19-Mar-2026	/AsMo As01Mo00O04-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.54599137; Eh
	18-Feb-2021	/Isopropylbenzene TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.485138738; Eh

Results 17851-17860 of 103529 (Search time: 0.012 seconds).