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

Search

previous
1
...
7538
7539
7540
7541
7542
7543
7544
...
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_c4_0124/Os_Fe_N_din6_s_c4_0124 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.10699921; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Ni_Fe_N_din6_s_c4_0124 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.42802805; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Os_Fe_N_din6_s_c4_0124 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.17355007; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Ni_Fe_N_din6_s_c4_0124 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.52619588; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Os_Fe_N_din6_s_c4_0124 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.10699659; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Ni_Fe_N_din6_s_c4_0124 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.44641096; eV
	26-Aug-2024	geom16_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0238455; Eh
	26-Aug-2024	geom290_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.964033; Eh
	6-Sep-2024	/PBE/V V10O28-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.19324769; Eh
	18-Jun-2024	/Transition_states/Co/0001 2511-2501+0011	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-

Results 75401-75410 of 104126 (Search time: 0.048 seconds).