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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-May-2024	/Phosphomolybdates P01Mo06O22-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.03116145; Eh
	13-May-2024	/Phosphomolybdates P01Mo09O34-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.17811492; Eh
	13-May-2024	/Phosphomolybdates P01Mo00O04-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.65634593; Eh
	26-Aug-2024	geom0_nox2_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1564.2304571; Eh
	6-Sep-2024	/M06L/V V06O19-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	18-Jun-2024	/Transition_states/Cd/0001 2611-2511	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 2202-2101	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_C+OH+H__C+H2O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-950.68604678; eV
	26-Aug-2024	geom0_nox2_w10_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1411.8026898; Eh
	26-Aug-2024	geom24_partial_diimine_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2646.1762479; Eh

Results 75651-75660 of 104126 (Search time: 0.049 seconds).