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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 CHO2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	8-Jan-2024	TS5-6	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-2922.2482357; Eh
	8-Jan-2024	int6	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-3210.2546228; Eh
	8-Jan-2024	int5	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2922.2615781; Eh
	17-Feb-2023	/M_P_din4_x2_c4_f_v2/Rh_P_din4_x2_c4_f_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-620.67979887; eV
	17-Feb-2023	/M_P_din4_x2_c5_a/Os_P_din4_x2_c5_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.33749830; eV
	17-Feb-2023	/M_P_din4_x2_c4_e/Ru_P_din4_x2_c4_e rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.11592143; eV
	17-Feb-2023	/M_P_din4_x2_c4_f/Rh_P_din4_x2_c4_f rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.53346679; eV
	17-Feb-2023	/M_P_din4_x2_c5_a/Au_P_din4_x2_c5_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.44305138; eV
	17-Feb-2023	/M_P_din4_x2_c5_a/Rh_P_din4_x2_c5_a rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-623.49850141; eV

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