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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	/PBE/Nb Nb01O04-4H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.86228948; Eh
	18-Jun-2024	/Transition_states/Rh/111 2312-2302+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	26-Aug-2024	geom106_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5247555; Eh
	26-Aug-2024	geom58_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9697857; Eh
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/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	-	-346.95795247; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Co_Fe_N_din6_s_c4_0124 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.39307748; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Cu_Fe_N_din6_s_c4_0124 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.68531975; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Co_Fe_N_din6_s_c4_0124 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-614.47017405; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Cd_Fe_N_din6_s_c4_0124 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-608.75014682; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Co_Fe_N_din6_s_c4_0124 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-614.39305017; eV

Results 73111-73120 of 104128 (Search time: 0.043 seconds).