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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom185_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5254545; Eh
	26-Aug-2024	geom64_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4107007; Eh
	18-Jun-2024	/Transition_states/Ru/0001 2315-2202+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	16-Jan-2026	/FG_dataset/group3S/gas 26S1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-44.31230711; eV
	19-Mar-2026	/Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag H-2FF-Ag(111)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-334.98580892; eV
	19-Mar-2026	/Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag FFH-FF-Ag(111)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-334.80208435; eV
	19-Mar-2026	/PW P01W12O40-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.96157621; Eh
	19-Mar-2026	/PW P01W12O40-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.09259982; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H9N_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-324.04111677; eV
	25-Jun-2024	/Intermediates/Ni/100 C4H9N_8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-324.84533034; eV

Results 76281-76290 of 104126 (Search time: 0.046 seconds).