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

Search

previous
1
...
8328
8329
8330
8331
8332
8333
8334
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2025	/funcionais/lpno/sp_lpno_geomb3lyp/H2O opt_H2O	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-76.06029778; Eh
	26-Aug-2025	/funcionais/lpno/sp_lpno_geomb3lyp/H3O opt_H3O	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-76.33777051; Eh
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ru NiRu-Ru-C3-C4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1473.29176750; eV
	19-Mar-2026	/AsMoW As01Mo06W05O39-3H-iso-11808	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.35034282; Eh
	19-Mar-2026	/AsMoW As02Mo03W02O23-1H-iso-9	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-9.33719173; Eh
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/110_a 110_a	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-724.63100867; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/config_0 config_0	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-20053.38609697; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf surf	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-724.86849630; eV
	2-Jul-2025	/Bulk_structure/H2O_2/SCF SCF	Benzidi, Hind	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex	Single point	DFT	-	-13.50865910; eV
	2-Jul-2025	/Bulk_structure/H2/SCF SCF	Benzidi, Hind	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex	Single point	DFT	-	-6.26179348; eV

Results 83301-83310 of 104124 (Search time: 0.052 seconds).