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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Ni-4xN6-pristine-4xN6-4.43_04	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1956.13670971; eV
	30-Jun-2023	Ni-4xN6-pristine-4xN6-4.92_06	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1955.90297277; eV
	30-Jun-2023	Ni-4xN6-pristine-4xN6-4.92_05	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1956.88599903; eV
	3-Feb-2023	/Cu-Pb_surfaces Pb110	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-427.90341465; eV
	26-Aug-2024	geom12_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9683026; Eh
	26-Aug-2024	geom20_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4150523; Eh
	26-Aug-2024	geom76_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0259116; Eh
	26-Aug-2024	geom38_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9097275; Eh
	29-Jan-2024	OSMe2	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	25-Jun-2024	/Intermediates/Cu/111 H2S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 39621-39630 of 103928 (Search time: 0.021 seconds).