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

Search

previous
1
...
9170
9171
9172
9173
9174
9175
9176
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Jul-2025	/Bulk_structure/pourbaix_diagram/CuOH_2_2/phonopy/disp_003 disp_003	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-121.36325944; eV
	24-Apr-2025	/redCO2 Ag(111)-(3x3)-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	24-Apr-2025	/redCO2 Ag(111)-(3x3)-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-
	6-May-2025	zn-vac_cyclam-1e_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1502.86089729; Eh
	16-Jan-2026	/FG_dataset/carbamate_esters/au/111 au-49_3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-243.51740166; eV
	16-Jan-2026	/FG_dataset/oximes/ir/111 ir-25Y1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-459.21231083; eV
	29-Apr-2025	/Ru(tda)_edp2/building_blocks/graphene_for_oligomer graphene_for_oligomer	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	DZP	-5319.097590; eV
	2-Jul-2025	/Bulk_structure/pourbaix_diagram/Cu4H2O Cu4H2O	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-53.90054950; eV
	2-Jul-2025	/Bulk_structure/pourbaix_diagram/WO4/phonopy phonopy	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1257.06965626; eV
	17-Jul-2025	h_3_fe_ni4p3	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-721.52392495; eV

Results 91721-91730 of 103928 (Search time: 0.046 seconds).