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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom43_nox_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-629.1951584; Eh
	18-Jun-2024	/Transition_states/Ag/111 2411-2311	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	28-Aug-2024	tsc60cnrad_attack2_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D)	-4665.38781677; Eh
	16-Jan-2026	/FG_dataset/amidines/zn/0001 zn-4aZb-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-144.42717261; eV
	16-Jan-2026	/FG_dataset/amides/ir/111 ir-49X8-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-493.67638530; eV
	20-Sep-2024	An2	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GEN	-3354.34755713; Eh
	20-Sep-2024	An1	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GEN	-3354.34564781; Eh
	1-Jun-2024	/Interfaces/In₂O₃-M/In₂O₃-Ni In₂O₃-Ni-21vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	27-Sep-2024	/CO-coverage 9-CO_B	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	27-Sep-2024	/CO-coverage 9-CO_L	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 78831-78840 of 104126 (Search time: 0.047 seconds).