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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Pt/110 CH4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Rh/110 HO_3	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/gas 4aZg	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-89.59163214; eV
	7-Jun-2024	/Benchmark_adcluster_sites 3-5A-on100-fixed-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/PTaW P01Ta01W05O22-1H-iso-4	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.50205208; Eh
	19-Mar-2026	/AsW As01W09O31-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.84341455; Eh
	26-Dec-2022	/mechanism_and_profile/I11 I11s-2-lowest_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2511.8145016; Eh
	26-Dec-2022	/mechanism_and_profile/I11 I11s-2-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2511.02056873; Eh
	26-Dec-2022	/mechanism_and_profile/I11 I11s-3	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2511.01210201; Eh
	26-Dec-2022	/mechanism_and_profile/I11 I11s-1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2511.7990931; Eh

Results 29251-29260 of 103542 (Search time: 0.017 seconds).