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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_c2_15/Co_P_din6_as_c2_15 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-612.36743050; eV
	17-Feb-2023	/M_P_din6_as_c2_14/Fe_P_din6_as_c2_14 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.97148117; eV
	17-Feb-2023	/M_P_din6_as_c2_15/Ag_P_din6_as_c2_15 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.42139593; eV
	17-Feb-2023	/M_P_din6_as_c2_15/Pt_P_din6_as_c2_15 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.39698683; eV
	17-Feb-2023	/M_P_din6_as_c2_14/Ru_P_din6_as_c2_14 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.72726146; eV
	17-Feb-2023	/M_P_din6_as_c2_13/Pt_P_din6_as_c2_13 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.94964337; eV
	20-Mar-2024	TS2W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-636.0494753; Eh
	8-Jan-2024	TS2-10	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2922.890914; Eh
	8-Jan-2024	int10	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2922.896627; Eh
	8-Jan-2024	I-radical-water	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	GENECP	-295.785336; Eh

Results 45841-45850 of 104079 (Search time: 0.029 seconds).