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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom100_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3330538; Eh
	26-Aug-2024	geom272_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9560577; Eh
	26-Aug-2024	geom54_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5347753; Eh
	6-Sep-2024	/M06L/Ta Ta06O19-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/PBE/W W05O16-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.84447842; Eh
	18-Jun-2024	/Transition_states/Co/0001 2324-2222	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Co/0001 2325-2224	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_110 Ni-CHOH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-459.53819192; eV
	23-Jul-2024	/Ni_110 Ni-CO	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-452.96404824; eV
	26-Aug-2024	geom54_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7223698; Eh

Results 74361-74370 of 104126 (Search time: 0.049 seconds).