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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Sep-2023	b3pw91SP_Q4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3PW91	6-311+G(D,P) SDD GENECP	-1139.8520763; Eh
	16-Feb-2023	/M_S_din4_x2_c5_b_v2/Cu_S_din4_x2_c5_b_v2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.32799668; eV
	16-Feb-2023	/M_S_din4_x2_c5_b_v2/Ir_S_din4_x2_c5_b_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.03617268; eV
	7-Mar-2024	TSB7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1563.10227348; Eh
	7-Mar-2024	TSbA13	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ GENECP*	-748.255032338; Eh
	29-Sep-2025	/References/r2SCAN_D3 so2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only	Single point	DFT	-	-22.85002291; eV
	7-Mar-2024	TSB7-8	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1563.11161581; Eh
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au24Cuk_SH-00_H_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Pd/110 C4H9NO2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-447.94624664; eV
	25-Jun-2024	/Intermediates/Ru/10m10 H_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

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