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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Feb-2023	/M_P_din6_as_c3_253/Ni_P_din6_as_c3_253 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.95269662; eV
	17-Feb-2023	/M_P_din6_as_c3_253/Ru_P_din6_as_c3_253 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.83376692; eV
	17-Feb-2023	/M_P_din6_as_c3_253/Rh_P_din6_as_c3_253 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.16822396; eV
	25-Jun-2024	/Intermediates/Ir/110 C2H5NO	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-651.21721259; eV
	25-Jun-2024	/Intermediates/Pd/110 C4H10O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-436.37001783; eV
	6-Sep-2024	/BP86/V V03O09-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	7-Mar-2024	SP_TSbA6ipr	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD LANL2DZ GENECP	-1502.2377738; Eh
	7-Mar-2024	SP_TSbA13	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) LANL2DZ GENECP	-748.4814342; Eh
	7-Mar-2024	SP_TSB7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1563.4514953; Eh
	17-Feb-2023	/M_P_din6_as_c3_253/Au_P_din6_as_c3_253 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.76995963; eV

Results 43601-43610 of 103542 (Search time: 0.027 seconds).