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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s_c5/Pt_Fe_N_din6_s_c5 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.71012996; eV
	16-Jul-2024	/M_Fe_N_din6_s_c5/Rh_Fe_N_din6_s_c5 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-614.44249850; eV
	25-Jun-2024	/Intermediates/Au/100 C6H6O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-230.43204317; eV
	25-Jun-2024	/Intermediates/Au/100 C6H6S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-227.80002936; eV
	18-Jun-2024	/Transition_states/Rh/111 2225-2122	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/PBE/Ta H3O	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	14-Nov-2025	Tc(III)_Tc(IV)_SP1	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-908.615977; eV
	25-Apr-2024	/Ag/110/K_3_H2O/NEB/COOH+H2O_e_CO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-256.43426097; eV
	25-Apr-2024	/Ag/cluster_calcs/Li/3_H2O 3_2800	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-45.01742806; eV
	19-Mar-2026	/Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-2S FFH-FFH-Ag-2S(111)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-348.76005463; eV

Results 75911-75920 of 104126 (Search time: 0.049 seconds).