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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Pt/111 C2H3O_3	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Ir/111 2121-2111+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Pd/111 CHO	Morandi, Santiago	vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex	Geometry optimization	DFT	-	-
	5-Feb-2024	/ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf8c	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1693.36353420; eV
	5-Feb-2024	/ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf3c	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1693.82726772; eV
	7-Mar-2024	IRC-TSD2b-8	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31G SDD*	-1139.93129009; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c1/Zn_Fe_N_din6_s_c1 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.36752757; eV
	8-Apr-2020	1e_reduced	Petrus, Enric	ADF; 2019	Single point	OPBE	TZP	-
	8-Apr-2020	0e_reduced	Petrus, Enric	ADF; 2019	Single point	OPBE	TZP	-
	1-May-2023	/Adsorptions/r-TiO₂-prist r-TiO₂-pristine-DMF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-2032.24341064; eV

Results 51361-51370 of 104124 (Search time: 0.03 seconds).