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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Dec-2022	/mechanism_and_profile/I11 I11s-4_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2511.8084466; Eh
	26-Dec-2022	/mechanism_and_profile/I11 I11s-3_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2511.8075471; Eh
	26-Dec-2022	/mechanism_and_profile/I12 I12s	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2882.59326908; Eh
	26-Dec-2022	/mechanism_and_profile/I12 I12r	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2882.58926982; Eh
	26-Dec-2022	/mechanism_and_profile/I12 I12r_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2883.5211538; Eh
	6-Sep-2024	/BP86/Nb Nb06O19-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	18-Jun-2024	/Transition_states/Pd/111 2414-2302+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/PTaW P01Ta01W02O13-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.65634788; Eh
	25-Jun-2024	/Intermediates/Ni/110 C4H10N2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-460.34872118; eV
	25-Jun-2024	/Intermediates/Ni/110 C2H2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-394.32218319; eV

Results 28041-28050 of 103542 (Search time: 0.018 seconds).