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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan6190_6	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76951665; Eh
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan6190_2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.77022989; Eh
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan6190_4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76999174; Eh
	18-Jun-2024	/Transition_states/Au/111 0111-0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	13-Sep-2024	/Ni_111_C Ni-COOH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-286.77086821; eV
	13-Sep-2024	/Ni_111_C Ni-COH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-279.54884045; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_119 disp_119	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61185745; eV
	26-Aug-2024	geom13_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3436243; Eh
	26-Aug-2024	geom46_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6485109; Eh
	26-Aug-2024	geom46_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0849164; Eh

Results 79351-79360 of 104126 (Search time: 0.047 seconds).