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

Search

previous
1
...
8187
8188
8189
8190
8191
8192
8193
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2025	/single_point_recalculations_Eel/T75 Mo09O38-14H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T75 Mo09O37-19H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	16-Jan-2026	/FG_dataset/group3N/cd/0001 cd-37N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-97.04014661; eV
	16-Jan-2026	/FG_dataset/aromatics/ir/111 ir-4411-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-465.73546026; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c3_125/Cd_Fe_N_din6_as_c3_125 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-628.59254602; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Ir_Fe_N_din6_as_c0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-636.89592665; eV
	6-Sep-2024	/B3LYP/Ta Ta05O14-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Ta Ta05O16-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Ta Ta01O5-5H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/group3N/ru/0001 ru-37N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-485.28166979; eV

Results 81891-81900 of 104124 (Search time: 0.055 seconds).