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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_din4_x2_c4_f/Cd_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	-	-612.25996412; eV
	17-Feb-2023	/M_P_din4_x2_c4_f/Fe_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	-	-619.80564154; eV
	17-Feb-2023	/M_P_din4_x2_c4_f/Co_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	-	-618.69971651; eV
	17-Feb-2023	/M_P_din4_x2_c4_f/Pd_P_din4_x2_c4_f rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.98097606; eV
	20-Mar-2024	A_N_W_W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-712.5825696; Eh
	8-Jan-2024	int3I	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GENECP	-3218.7344578; Eh
	8-Jan-2024	cu2-otf2	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GENECP	-3564.1124558; Eh
	8-Jan-2024	cu2-opiv2	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GENECP	-2333.8389798; Eh
	8-Jan-2024	TS3-4	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-3269.4464841; Eh
	8-Jan-2024	int2	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GENECP	-2922.9335255; Eh

Results 46651-46660 of 104079 (Search time: 0.031 seconds).