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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom152_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0226365; Eh
	6-Sep-2024	/PBE/Mo Mo05O17-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	18-Jun-2024	/Transition_states/Cd/0001 2512-2414	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 2501-2401	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	27-Jul-2024	/Ni_111_adat/TSs_Ni111_adat TS_CH2OH+H__CH3OH	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_CH2+2H__CH3+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
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethiol/hollow_M5c-Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.92655247; eV
	13-May-2024	/Phosphomolybdates P01Mo03O13-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.34523774; Eh
	13-May-2024	/Phosphomolybdates P00Mo03O10-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.19077605; Eh
	6-Sep-2024	/PBE/Mo Mo03O14-7H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.31840171; Eh

Results 75061-75070 of 104126 (Search time: 0.044 seconds).