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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jul-2024	/Ni_110/TS TS_CO+H__CHO	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-455.79964798; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Rh_Fe_N_din6_s_c3_013 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.06045267; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Ru_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	-	-616.48360547; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethiol/top_Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.93478798; eV
	10-Jul-2023	c2h2-Pt-edge-co-on-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2382.31630712; eV
	10-Jul-2023	c2h2-Pt-keto4-on-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1978.39048494; eV
	19-Mar-2026	/Mo Mo01O04-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	26-Aug-2024	geom24_aa_A_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6869.7977258; Eh
	18-Jun-2024	/Transition_states/Cd/0001 1312-1211	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	9-Sep-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/COCH2CH3 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-468.53592169; eV

Results 79171-79180 of 104126 (Search time: 0.047 seconds).