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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jan-2024	V_Int1_B	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	28-Apr-2023	20_TS67-A_S_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDD GEN	-5980.37605764; Eh
	28-Apr-2023	19_Int6-A_S_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-5980.38164932; Eh
	28-Apr-2023	17_TS45-A_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	RB3LYP	6-31G(D,P) SDD GEN	-3387.92594825; Eh
	28-Apr-2023	18_TS5-A_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3387.93420263; Eh
	28-Apr-2023	16_Int4-A_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-3387.94110752; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c2_01/Cd_Fe_N_din6_s_c2_01 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.71596000; eV
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P2/Au_sq_C4P2_C5P2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.69819068; eV
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P2/Ag_sq_C4P2_C5P2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.17277135; eV
	31-Jul-2023	/M_P_SACs/M_tr_C4P0_C5P1/Zn_tr_C4P0_C5P1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-645.22887508; eV

Results 30131-30140 of 101953 (Search time: 0.019 seconds).