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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 C2H3O2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ru/0001 C2H3O	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Pd/111 C2H3O_2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cu/111 H2S	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 2225-2122	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-Cu2CO-E-n03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-572.47941611; eV
	26-Dec-2022	/mechanism_and_profile/TS4 TS4r-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2883.4960154; Eh
	26-Dec-2022	/mechanism_and_profile/TS4 TS4s	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2882.57552108; Eh
	1-Mar-2023	/Minima_Calculations/W05O17H0_intsemicircle W05O17H0_intsemicircle	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.43389620; Eh
	1-Mar-2023	/Minima_Calculations/W05O18H0_intC W05O18H0_intC	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.92573507; Eh

Results 46971-46980 of 104079 (Search time: 0.219 seconds).