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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom18_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9112034; Eh
	25-Jun-2024	/Intermediates/Ag/100 C4H9NO_12	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-206.57821027; eV
	25-Jun-2024	/Intermediates/Ag/100 C4H9NO_13	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-206.54450673; eV
	6-Sep-2024	/BP86/Mo Mo01O06-8H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Co/0001 S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	12-Jul-2024	/References H2O	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-14.22198191; eV
	12-Jul-2024	/References H2	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-6.76279398; eV
	25-Jun-2024	/Intermediates/Cu/100 C9H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-283.71922426; eV
	25-Jun-2024	/Intermediates/Cu/100 C8H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-274.70773573; eV
	25-Jun-2024	/Intermediates/Ir/100 C3H8O_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-460.67522199; eV

Results 56001-56010 of 104126 (Search time: 0.034 seconds).