ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
7649
7650
7651
7652
7653
7654
7655
...
10413
next

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_c5/Cu_Fe_N_din6_s_c5 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.04822641; eV
	16-Jul-2024	/M_Fe_N_din6_s_c5/Co_Fe_N_din6_s_c5 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.83217682; eV
	16-Jul-2024	/M_Fe_N_din6_s_c5/Cu_Fe_N_din6_s_c5 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.05591792; eV
	16-Jul-2024	/M_Fe_N_din6_s_c5/Fe_Fe_N_din6_s_c5 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.37645685; eV
	23-Oct-2025	re-bpy-3co-1vac-2e_M1	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ CC-PVDZ GEN	-914.870384570; Eh
	19-Mar-2026	/V V04O13-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.82366906; Eh
	26-Aug-2024	geom5_nox_w10_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1088.2504167; Eh
	26-Aug-2024	geom5_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8519469; Eh
	26-Aug-2024	geom10_aa_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6868.1267975; Eh
	26-Aug-2024	geom109_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7822136; Eh

Results 76511-76520 of 104126 (Search time: 0.044 seconds).