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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom1_nox_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1164.2975929; Eh
	26-Aug-2024	geom124_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.021793; Eh
	26-Mar-2024	SP_L1B2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2056.6986789; Eh
	18-Jun-2024	/Transition_states/Ir/111 2325-2214+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/BM_dataset/biomass/gas mol1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-266.62033150; eV
	31-Jul-2023	/P_carbons/sq_C5P2_s2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-633.41904412; eV
	19-Mar-2026	/VMo V01Mo09O34-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.31668037; Eh
	5-Feb-2024	/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf11a	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1776.01505440; eV
	5-Feb-2024	/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf11b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1776.01878091; eV
	5-Feb-2024	/ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf10a	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1775.34525515; eV

Results 52161-52170 of 104124 (Search time: 0.031 seconds).