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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Jan-2026	/frequencies Bmim+-COOH-CH3COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-213.18036629; eV
	26-Aug-2024	geom7_nox_w5_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-705.9257184; Eh
	26-Aug-2024	geom135_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0212984; Eh
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_32_33_34_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.46166283; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_31_34_35_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.35597930; eV
	25-Jun-2024	/Intermediates/Pt/100 C4H10N2_18	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-367.73949318; eV
	25-Jun-2024	/Intermediates/Au/100 C4H9NO_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-232.96123265; eV
	25-Jun-2024	/Intermediates/Cu/110 C3H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/metal_surfaces Pt(111)	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/Ta Ta01O4-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.92701329; Eh

Results 26961-26970 of 103529 (Search time: 0.015 seconds).