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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Aug-2022	/Sampling Au-4O-nondefect-2ce3-pos_32_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-853.78310120; eV
	4-Aug-2022	/Sampling Au-4O-oxygen-2ce3-pos_31_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-860.22218269; eV
	4-Aug-2022	/Sampling Au-4O-oxygen-2ce3-pos_30_31-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-860.38341710; eV
	4-Aug-2022	/Sampling Au-4O-oxygen-1ce3-pos_28-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-860.42694078; eV
	4-Aug-2022	/Sampling Au-4O-oxygen-1ce3-pos_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-860.40285572; eV
	25-Jun-2024	/Intermediates/Ni/110 C4H9NO_11	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-453.83746824; eV
	4-Sep-2023	pbe1pbeSP_Q7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	6-311+G(D,P) SDD GENECP	-1139.0534223; Eh
	16-Sep-2022	/common Substrate	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-309.661837470; Eh
	26-Aug-2024	geom132_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9625462; Eh
	4-Aug-2022	/Sampling Au-4O-nondefect-2ce3-pos_31_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-853.82897213; eV

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