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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom23_aa_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6868.1276965; Eh
	26-Aug-2024	geom146_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7771293; Eh
	26-Aug-2024	geom49_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3469069; Eh
	16-Jan-2026	/FG_dataset/amidines/zn/0001 zn-26Z2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-111.53422901; eV
	16-Jan-2026	/FG_dataset/amides/ir/111 ir-49X5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-493.32434855; eV
	31-May-2024	/H-adsorption H₂-Pd₁-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	31-May-2024	/H-adsorption H₂-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_164 disp_164	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61227001; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N1_C5N1_s/Pt_sq_C4N1_C5N1_s rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-628.01383511; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N1_C5N1_s/Pt_sq_C4N1_C5N1_s rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.62099341; eV

Results 78091-78100 of 104126 (Search time: 0.047 seconds).