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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom54_nox2_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1487.7796599; Eh
	26-Aug-2024	geom54_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0204855; Eh
	26-Aug-2024	geom26_w10_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-764.368098798; Eh
	6-Sep-2024	/M06L/Ta Ta05O14-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	26-Aug-2024	geom0_w8_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-611.7820242; Eh
	18-Jun-2024	/Transition_states/Co/0001 2313-2213	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	23-Jul-2024	/Ni_111 Ni-OH	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-262.08240862; eV
	23-Jul-2024	/Ni_111 Ni-O	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-258.38072510; eV
	26-Aug-2024	geom0_w5_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-382.3422255; Eh
	26-Aug-2024	geom15_nox2_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1258.4648943; Eh

Results 76121-76130 of 104126 (Search time: 0.052 seconds).