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

Search

previous
1
...
4509
4510
4511
4512
4513
4514
4515
...
10355
next

Item hits:

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_26/Ni_P_din6_as_c2_26 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.99345665; eV
	17-Feb-2023	/M_P_din6_as_c2_26/Os_P_din6_as_c2_26 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.93668742; eV
	17-Feb-2023	/M_P_din6_as_c2_26/Ag_P_din6_as_c2_26 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.78116049; eV
	17-Feb-2023	/M_P_din6_as_c2_26/Pd_P_din6_as_c2_26 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.67593028; eV
	17-Feb-2023	/M_P_din6_as_c2_26/Rh_P_din6_as_c2_26 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.74993052; eV
	14-Jun-2024	/Au25_clusters/Au25-charged Au24Cuk_00-t_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	26-Aug-2024	geom48_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1380833; Eh
	26-Aug-2024	geom22_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1382703; Eh
	26-Aug-2024	geom140_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.640346; Eh
	26-Aug-2024	geom48_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4153171; Eh

Results 45111-45120 of 103542 (Search time: 0.029 seconds).