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

Search

previous
1
...
382
383
384
385
386
387
388
...
10196
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2025	/bases/aug_cc_pvtz/Cl2 opt_se-met_2Cl	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pvtz	-3401.97800030; Eh
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/010_b 010_b	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-719.51542709; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/001_b 001_b	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-726.13128932; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/011_b 011_b	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-719.15999633; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/010_a 010_a	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-727.35345988; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/101_b 101_b	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-726.81469218; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/010 010	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-727.42012474; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/011 011	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-719.20586176; eV
	26-Aug-2025	/bases/aug_cc_pvtz/Cl_OH opt_se-met_Cl-OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pvtz	-3017.57459937; Eh
	12-Nov-2025	/sp H3O_sp	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-76.82892757; Eh

Results 3841-3850 of 101953 (Search time: 0.005 seconds).