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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2025	tea_cat	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	CC-PVDZ GEN	-291.668592125; Eh
	6-May-2025	tea	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-292.422705165; Eh
	16-Jan-2026	/FG_dataset/carbamate_esters/rh/111 rh-37_1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-409.87078980; eV
	16-Jan-2026	/FG_dataset/carbamate_esters/rh/111 rh-25_2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-393.17578541; eV
	16-Jan-2026	/FG_dataset/carbamate_esters/rh/111 rh-25_1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-393.02132034; eV
	16-Jan-2026	/FG_dataset/oximes/ag/111 ag-25Y2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-175.78475966; eV
	16-Jan-2026	/FG_dataset/oximes/ag/111 ag-25Y1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-175.78205840; eV
	16-Jan-2026	/FG_dataset/oximes/gas 49Y6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-83.34490094; eV
	6-May-2025	DSi-2e_2H	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ CC-PVDZ GEN	-7549.06687879; Eh
	6-May-2025	DSi-1e_H_Oc-b-back	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	LANL2DZ CC-PVDZ	-7548.47079666; Eh

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