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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Mar-2023	/TransitionState_Calculations/h2w4o14_ts2 h2w4o14_ts2	Petrus, Enric	ADF; 2019; 302	Transition state	PBE	TZP	-
	31-Jul-2023	/M_N_SACs/M_tr_C4N0_C5N1/Pd_tr_C4N0_C5N1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-655.92553904; eV
	26-Dec-2022	/mechanism_and_profile/I7 I7	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2101.69731967; Eh
	14-Jun-2024	/Au25_clusters/Au25-charged Au23Ag2ks_00-tc_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-CuOCHO-E-p01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-567.40109461; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-CuOCHO-E-p02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-567.53401231; eV
	26-Dec-2022	/other_bases/TEA TEA-proS-4-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2803.94353624; Eh
	26-Dec-2022	/mechanism_and_profile/I0 I0-AS-2-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1919.21732421; Eh
	26-Dec-2022	/other_bases/TEA TEA-proS-4-lowest_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2804.8425594; Eh
	26-Dec-2022	/mechanism_and_profile/I11 I11r-4	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2511.00655745; Eh

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