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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom25_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7896959; Eh
	16-Jan-2026	/FG_dataset/group3S/cu/111 cu-4aS2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-249.78926390; eV
	16-Jan-2026	/FG_dataset/group3S/cu/111 cu-4aS3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-249.76683215; eV
	16-Jan-2026	/FG_dataset/amidines/cu/111 cu-38Z2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-246.01414309; eV
	16-Jan-2026	/FG_dataset/amidines/cu/111 cu-38Z3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-245.58060809; eV
	26-Jul-2024	/Ni_111_adat CO+OH+H_2	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-966.85432920; eV
	26-Jul-2024	/Ni_111_adat CO+OH+H_3	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-967.09265024; eV
	26-Aug-2024	geom0_nox_w5_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-705.8833921; Eh
	26-Aug-2024	geom52_nox2_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1487.7785622; Eh
	6-Sep-2024	/M06L/Nb H3O	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 73881-73890 of 104126 (Search time: 0.044 seconds).