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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/Ni/111 CO_2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Pt/111 CO_1	Morandi, Santiago	vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex	Geometry optimization	DFT	-	-
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-Cu2CO-E-n01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-571.65828498; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-Cu2CO-E-00	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-571.45380431; eV
	26-Dec-2022	/mechanism_and_profile/I0Nu I0Nu-1	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2699.62152651; Eh
	26-Dec-2022	/mechanism_and_profile/I0Nu I0Nu-1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2700.4894914; Eh
	26-Dec-2022	/mechanism_and_profile/TS4 TS4s_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2883.5023161; Eh
	1-Mar-2023	/Minima_Calculations/W05O17H2_intlindqvist2 W05O17H2_intlindqvist2	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.39919010; Eh
	1-Mar-2023	/Minima_Calculations/W05O18H1_intC W05O18H1_intC	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.96309133; Eh
	1-Mar-2023	/Minima_Calculations/W12O40H1_intkeg W12O40H1_intkeg	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-17.46591036; Eh

Results 49451-49460 of 104124 (Search time: 0.03 seconds).