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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Ag/111 2522-2424	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Ag/111 2212-2112	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Interfaces/r-TiO₂-M/r-TiO₂-Pd r-TiO₂-Pd-14vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Interfaces/r-TiO₂-M/r-TiO₂-Pd r-TiO₂-Pd-15vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Interfaces/r-TiO₂-M/r-TiO₂-Pd r-TiO₂-Pd-16vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	28-Aug-2024	AFts_outerscan28102_2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76974075; Eh
	28-Aug-2024	AFts_outerscan28102_1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76996260; Eh
	26-Aug-2024	geom44_nox_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1164.2876111; Eh
	26-Aug-2024	geom44_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8427633; Eh
	6-Sep-2024	/B3LYP/PMo P02Mo05O23-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-

Results 78801-78810 of 104126 (Search time: 0.049 seconds).