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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan6190_19	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.75929309; Eh
	18-Jun-2024	/Transition_states/Au/111 1212-1111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	13-Sep-2024	/Ni_111_C Ni-HCOO	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-287.16789567; eV
	13-Sep-2024	/Ni_111_C Ni-H2O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-274.55885177; eV
	1-Jun-2024	/Layer/r-TiO₂ r-TiO₂-1l-0vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	13-Sep-2024	/Ni_111_C Ni-H	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-263.89921214; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Propane-2-thiol/hollow_M5c-Oip config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1143.68929649; eV
	19-Mar-2026	/AsMoW As01Mo02W03O19-2H-iso-13	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-7.75049201; Eh
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan1561_3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76913189; Eh
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan1561_2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76991832; Eh

Results 79931-79940 of 104126 (Search time: 0.055 seconds).