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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Zn/0001 N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	6-Feb-2025	/Ru(tda)_py2/building_blocks/Rutda_py2 Rutda_py2	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	-	-385.245100; eV
	26-Dec-2022	/mechanism_and_profile/I0Nu I0Nu-3-lowest_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2700.495698; Eh
	26-Dec-2022	/mechanism_and_profile/I0Nu I0Nu-3-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2699.63355002; Eh
	26-Dec-2022	/mechanism_and_profile/INu INu-1-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2049.98657257; Eh
	26-Dec-2022	/mechanism_and_profile/INu INu-1-lowest_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2050.6033898; Eh
	26-Dec-2022	/mechanism_and_profile/I14 I14s	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2511.48944650; Eh
	26-Dec-2022	/mechanism_and_profile/I14 I14s_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2512.2775313; Eh
	26-Dec-2022	/mechanism_and_profile/TS1 TS1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2291.088898; Eh
	26-Dec-2022	/mechanism_and_profile/TS1 TS1	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2290.29466670; Eh

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