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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom19_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7906203; Eh
	18-Jun-2024	/Transition_states/Cu/111 2224-1212+1011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Os/10m11 HN	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/os/0001 os-4aZ8-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.94987424; eV
	16-Jan-2026	/FG_dataset/amides/pd/111 pd-37X3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-310.11123439; eV
	16-Jan-2026	/BM_dataset/plastics/ru PS	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1906.97640604; eV
	19-Mar-2026	/VMo V00Mo02O08-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.50313465; Eh
	19-Mar-2026	/W W12O40-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.49247958; Eh
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-EMIM-SO3CF3-EMIM-CO2+H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-272.05537700; eV
	25-Jun-2024	/Intermediates/Rh/100 C4H11N_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-412.68387324; eV

Results 53661-53670 of 104126 (Search time: 0.033 seconds).