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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Cd/0001 2414-2312	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 2311-2211	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_CH+OH+2H__CH+H2O+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_CH+3H__CH+OH+2H	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_CH+H__CH2	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-965.13814661; eV
	13-May-2024	/Phosphomolybdates P01Mo11O39-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.21793672; Eh
	13-May-2024	/Phosphomolybdates P01Mo03O13-3H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.29839921; Eh
	13-May-2024	/Phosphomolybdates P00Mo03O11-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.73104812; Eh
	13-May-2024	/Phosphomolybdates P01Mo00O04-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.70336271; Eh
	26-Aug-2024	geom24_nox_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-629.2020122; Eh

Results 74491-74500 of 104126 (Search time: 0.049 seconds).