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

Search

previous
1
...
4605
4606
4607
4608
4609
4610
4611
...
10408
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_din4_x2_c3_c_v2/Pt_P_din4_x2_c3_c_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-603.74092587; eV
	17-Jul-2022	/intermediates Cu(711)-1x4-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-236.52013169; eV
	26-Aug-2024	geom47_aa_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6868.1226939; Eh
	31-Jul-2023	/M_N_SACs/M_sq_C5N3/Ag_sq_C5N3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-643.00948548; eV
	31-Jul-2023	/M_N_SACs/M_sq_C5N3/Ru_sq_C5N3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-649.36811650; eV
	31-Jul-2023	/M_N_SACs/M_sq_C5N3/Pt_sq_C5N3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-648.50502710; eV
	31-Jul-2023	/M_N_SACs/M_sq_C5N4/Zn_sq_C5N4 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-644.30450114; eV
	17-Feb-2023	/M_P_din4_x2_c3_c_v2/Ru_P_din4_x2_c3_c_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.90300399; eV
	19-Mar-2026	/AsW As01W09O34-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.67125686; Eh
	19-Mar-2026	/VMo V01Mo05O19-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.95111124; Eh

Results 46071-46080 of 104079 (Search time: 0.029 seconds).