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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jan-2026	/FG_dataset/aromatics/os/0001 os-44S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-575.25707353; eV
20-Feb-2024	/MASnX3/MASnCl3/Triclinic PBEsol	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-112.20042622; eV
27-Nov-2024	/References Heptane	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
19-Mar-2026	/AsMoW As01Mo09W03O40-1H-iso-130729250	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.29735933; Eh
19-Mar-2026	/AsMoW As01Mo07W05O40-0H-iso-1211280	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.48414436; Eh
6-Sep-2024	/M06L/Mo Mo36O128_32H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
6-Sep-2024	/B3LYP/V V07O21-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
13-Dec-2024	/CN_vs_strain Cu310_nostrain-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
13-May-2024	/Water H3O	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-0.47247479; Eh
18-Jun-2024	/Transition_states/Cd/0001 2214-2111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 80321-80330 of 104124 (Search time: 0.048 seconds).