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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jun-2024	/Coadsorption Cu100-OH_H-OH_H-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_L	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	4-Jul-2024	SP_A2S	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; UFF	6-311+G(D,P) LANL2DZ DUMMY MIXED	0.4589106; Eh
	4-Jul-2024	A2S	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; B3LYP; UFF	DUMMY MIXED	-5632.82185973; Eh
	25-Jun-2024	/Intermediates/Ir/100 C4H8O3_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-482.98130118; eV
	25-Jun-2024	/Intermediates/Ir/100 C4H8O3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-483.31823224; eV
	25-Jun-2024	/Intermediates/Co/10m10 HS_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Au/111 CH2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/Coadsorption Cu100-OH_H-OH_H-OH_H-2	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-OH_H-1	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 54751-54760 of 104126 (Search time: 0.033 seconds).