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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom50_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9041576; Eh
	18-Jun-2024	/Transition_states/Cd/0001 2315-2215	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 2513-2412	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 2212-2112	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	27-Jul-2024	/Ni_111_adat/TSs_Ni111_adat TS_CHO+H__CH+O+H	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-965.13814661; eV
	27-Jul-2024	/Ni_111_adat/TSs_Ni111_adat TS_CH3+H__CH4	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-965.13814661; eV
	26-Aug-2024	geom50_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0780532; Eh
	26-Aug-2024	geom24_w3_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3602.3602563; Eh
	6-Sep-2024	/PBE/Mo Mo03O14-8H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	6-Sep-2024	/PBE/Mo Mo03O10-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-

Results 74481-74490 of 104126 (Search time: 0.052 seconds).