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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_nox2_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1105.5847945; Eh
	25-Jun-2024	/Intermediates/Co/10m11 O	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-38Z6-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-593.18421907; eV
	16-Jan-2026	/FG_dataset/amides/os/0001 os-49X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-604.58305445; eV
	16-Jan-2026	/BM_dataset/biomass/ni mol4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-600.11030778; eV
	16-Jan-2026	/BM_dataset/biomass/ni mol5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-593.31592192; eV
	19-Mar-2026	/PW P00W02O07-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.03018439; Eh
	19-Mar-2026	/VMo V01Mo00O04-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.78654148; Eh
	25-Jun-2024	/Intermediates/Pd/111 CH_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Ir/111 1411-1311	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 51961-51970 of 104124 (Search time: 0.03 seconds).