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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/Mo Mo06O20-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	18-Jun-2024	/Transition_states/Cd/0001 2513-2414	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 2423-2323	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 2425-2325	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	27-Jul-2024	/Ni_111_adat/TSs_Ni111_adat TS_COH+H__CHOH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-965.13814661; eV
	26-Jul-2024	/Ni_111_adat C+H2O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-959.17819265; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_003 disp_003	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61499641; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_242 disp_242	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61408996; eV
	26-Aug-2024	geom0_nox3_w5_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1353.0861525; Eh
	26-Aug-2024	geom25_aa_A_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6869.7937131; Eh

Results 74461-74470 of 104126 (Search time: 1.706 seconds).