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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/BP86/Nb Nb04O12-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Rh/110 C4H9N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	6-Feb-2025	/Ru(tda)_edp2/anchoring/2H_O_Ru/CH_pi 2H_O-Ru_L1_CH-pi	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	DZP; TZP	-2075.386799; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_15/Fe_Fe_N_din6_s_c2_15 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.43769346; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_15/Cu_Fe_N_din6_s_c2_15 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.98744119; eV
	1-Jul-2023	Ru-4xN6-Ru-4xN6-7.68_23	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1967.36847081; eV
	24-Apr-2020	Pd111_orth_small-top	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-102.22317779; eV
	22-Sep-2023	Limonene_glycol	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-542.331309082; Eh
	26-Aug-2024	geom20_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7347922; Eh
	25-Jun-2024	/Intermediates/Ag/110 C6H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-272.73297505; eV

Results 27591-27600 of 103542 (Search time: 0.016 seconds).