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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/amidines/pt/111 pt-26Z1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-340.92956083; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Cu_Fe_N_din6_s_c3_013 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.65025676; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Pt_Fe_N_din6_s_c4_0123 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.62785886; eV
	5-Nov-2025	I-1a-MeOAc	Díaz-Ruiz, Marina	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RM062X	DEF2TZVP	-910.9192049; Eh
	26-Aug-2024	geom105_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3326955; Eh
	26-Aug-2024	geom169_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0181295; Eh
	26-Aug-2024	geom28_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0823794; Eh
	26-Aug-2024	geom28_nox2_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1334.8993422; Eh
	26-Aug-2024	geom169_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6404748; Eh
	26-Aug-2024	geom57_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4058356; Eh

Results 72561-72570 of 104157 (Search time: 0.041 seconds).