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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jul-2024	TSA2S-freq	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; UFF	DUMMY MIXED	-5632.79086248; Eh
	25-Jun-2024	/Intermediates/Cu/100 C3H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-229.59333028; eV
	25-Jun-2024	/Intermediates/Pt/100 C4H10	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-350.43378404; eV
	6-Sep-2024	/BP86/Mo Mo05O22-6H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/Mo Mo05O17-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	18-Jun-2024	/Transition_states/Cu/111 1311-1301+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	DFT	-	-
	14-Jun-2024	/Coadsorption Cu100-OH_B-OH_H-4	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/Coadsorption Cu100-OH_B-OH_H-1	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/Coadsorption Cu100-OH_H	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	5-Feb-2024	/Adsorptions/m-ZrO₂ vdW-CH₃O-ZrO₂	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Nov 03 2023 15:27:38) complex	N/A	DFT	-	-1986.78883475; eV

Results 54851-54860 of 104126 (Search time: 0.033 seconds).