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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	geom28_nox2_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1105.5790294; Eh
	26-Aug-2024	geom168_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5238143; Eh
	26-Aug-2024	geom57_nox_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-629.1991778; Eh
	26-Aug-2024	geom104_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7868731; Eh
	18-Jun-2024	/Transition_states/Pt/111 2522-1312+1212	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Pt/111 2413-1112+1301	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	1-May-2024	/Ag/110/K_3_H2O/NEB/COOH+H2O_e_CO neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.12297753; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Cu_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	-	-611.30716163; eV
	19-Mar-2026	/Mo Mo07O31-14H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	26-Aug-2024	geom28_ee_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6616.2338784; Eh

Results 74861-74870 of 104126 (Search time: 0.043 seconds).