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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/PBE/W W01O06-6H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.84818052; Eh
	6-Sep-2024	/PBE/W W01O04-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.80181827; Eh
	6-Sep-2024	/M06L/Ta H2O	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	18-Jun-2024	/Transition_states/Co/0001 2402-1201+1201	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-CH2O	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-274.12438855; eV
	23-Jul-2024	/Ni_111 Ni-CH2OH	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-277.68071048; eV
	23-Jul-2024	/Ni_111 Ni-CH3	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-270.95435497; eV
	26-Aug-2024	geom15_nox2_w12_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1564.8486204; Eh
	26-Aug-2024	geom53_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0793641; Eh
	26-Aug-2024	geom26_nox2_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1564.2179185; Eh

Results 72121-72130 of 104297 (Search time: 0.051 seconds).