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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom15_nox3_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1352.6297466; Eh
	26-Aug-2024	geom26_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0898149; Eh
	6-Sep-2024	/M06L/Ta Ta03O10-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	26-Aug-2024	geom53_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0286807; Eh
	18-Jun-2024	/Transition_states/Co/0001 2512-2411	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C1-C2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	23-Jul-2024	/Ni_111 Ni-COOH	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-277.91442723; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_124 disp_124	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.62361717; eV
	26-Aug-2024	geom15_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0267523; Eh
	6-Sep-2024	/PBE/W W01O04-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.77731672; Eh

Results 72111-72120 of 104297 (Search time: 0.044 seconds).