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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2023	Int-VIi_Me	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1978.70513230; Eh
	7-Mar-2023	MECPi_S=3_2_Ph	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D,P) SDD GEN	-2170.44131692; Eh
	7-Mar-2023	MECPi_S=1_2_Ph	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D,P) SDD GEN	-2170.44132449; Eh
	31-Jul-2023	/M_N_SACs/M_sq_C4N1_C5N1_d/Pd_sq_C4N1_C5N1_d rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-625.91035078; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N1_C5N1_d/Rh_sq_C4N1_C5N1_d rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.26815219; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N1_C5N1_d/Rh_sq_C4N1_C5N1_d rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.85276373; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N1_C5N1_d/Pt_sq_C4N1_C5N1_d rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.20953935; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_01/Os_Fe_N_din6_s_c2_01 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.71177288; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CuC2O4-2-E-p02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.83494067; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-hno-fill_vac-horizontal-2	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-584.11894963; eV

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