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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom87_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3441716; Eh
	23-Jul-2025	/Ti(0001)/CxHyO/Formaldehyde config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-387.77751043; eV
	26-Aug-2024	geom84_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3392699; Eh
	26-Aug-2024	geom84_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.405413; Eh
	26-Aug-2024	geom83_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0262797; Eh
	16-Jan-2026	/FG_dataset/group3N/cu/111 cu-49N5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-249.53666007; eV
	16-Jan-2026	/FG_dataset/aromatics/cu/111 cu-66S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-252.15386386; eV
	19-Mar-2026	/AsMoW As01Mo04W07O39-3H-iso-25643520	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.47967275; Eh
	19-Mar-2026	/AsMoW As01Mo07W05O40-1H-iso-199705080	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.42028676; Eh
	19-Mar-2026	/AsMoW As01Mo05W04O34-3H-iso-161313	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-14.38190768; Eh

Results 81451-81460 of 104124 (Search time: 0.047 seconds).