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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Ni_Fe_N_din6_s_c4_0123 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.17443961; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Os_Fe_N_din6_s_c4_0123 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.29374119; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Ni_Fe_N_din6_s_c4_0123 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.16697075; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Ni_Fe_N_din6_s_c4_0123 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.17442811; eV
	26-Aug-2024	geom57_nox2_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1487.7767014; Eh
	26-Aug-2024	geom167_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.522632; Eh
	26-Aug-2024	geom104_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6406944; Eh
	16-Jan-2026	/FG_dataset/group3S/zn/0001 zn-26S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-98.49477625; eV
	16-Jan-2026	/FG_dataset/amidines/pt/111 pt-38Z3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-357.51487397; eV
	5-Nov-2025	TS2-1a-MeOAc	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	DEF2TZVP	-911.0705799; Eh

Results 73141-73150 of 104128 (Search time: 0.043 seconds).