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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2023	MeCOH	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-153.840849130; Eh
	7-Mar-2023	Int-III	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1901.30176536; Eh
	7-Mar-2023	Int-IV	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1824.81495574; Eh
	14-Jun-2024	/Au25_clusters/Au25_react Au25_SH-SH_COOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_133 disp_133	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61405491; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_01/Os_Fe_N_din6_s_c2_01 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.71133041; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-2vacs-2hno-o-hor	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-595.67938679; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-2vacs-surf-hor-mn	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-568.73490897; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-hno-fill_vac-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-584.48853777; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-no-on_polaron-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-580.24646759; eV

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