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

Search

previous
1
...
2761
2762
2763
2764
2765
2766
2767
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/SiTaW Si01Ta03W09O40-1H-iso-8	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.79021776; Eh
	19-Mar-2026	/PTaW P01Ta01W10O39-0H-iso-3265920	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.01745938; Eh
	19-Mar-2026	/PTaW P01Ta02W01O13-1H-iso-2	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.80535499; Eh
	26-Aug-2024	geom12_w5_HLT_B3LYP_6311Gdp_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-382.3273045; Eh
	25-Jun-2024	/Intermediates/Pt/110 C8H10_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-525.31292988; eV
	18-Jun-2024	/Transition_states/Os/0001 2413-1112+1301	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	16-Jul-2024	/M_Fe_N_din6_s_c2_15/Cd_Fe_N_din6_s_c2_15 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-608.88981713; eV
	1-Jul-2023	Ru-4xN6-pristine-4xN6-7.48_20	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1957.53506776; eV
	1-Jul-2023	Ru-4xN6-pristine-4xN6-7.48_21	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1957.75040850; eV
	14-Jun-2024	/Au144_clusters/Au144 Au144_SR-00_H	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-

Results 27631-27640 of 103542 (Search time: 0.016 seconds).