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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-Cu2CO-E-00	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-395.59102099; eV
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-CO-E-p02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-353.97848992; eV
	1-Mar-2023	/TransitionState_Calculations/lineal_h1w3o11_ts1 lineal_h1w3o11_ts1	Petrus, Enric	ADF; 2019; 302	Transition state	PBE	TZP	-
	31-Jul-2023	/M_N_SACs/M_tr_C4N1_C5N2/Ir_tr_C4N1_C5N2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-654.24546543; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N1_C5N2/Au_tr_C4N1_C5N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-649.36096783; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N1_C5N2/Co_tr_C4N1_C5N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-653.82797885; eV
	31-Jul-2023	/M_N_SACs/M_sq_C5X0/Zn_sq_C5X0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-642.17133081; eV
	26-Aug-2024	geom127_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.967029; Eh
	26-Aug-2024	geom1_w11_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-841.2043333; Eh
	26-Aug-2024	geom37_aa_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6868.13414; Eh

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