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

Search

previous
1
...
8273
8274
8275
8276
8277
8278
8279
...
10413
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/CuWO4_3/mag/conf3 conf3	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-20340.70954469; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/mag/conf4 conf4	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-20393.64338059; eV
	16-Jan-2026	/FG_dataset/group3N/os/0001 os-39N4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-588.43685399; eV
	16-Jan-2026	/FG_dataset/group3N/os/0001 os-39N3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-588.72912873; eV
	16-Jan-2026	/FG_dataset/aromatics/ag/111 ag-44S1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-180.03225513; eV
	16-Jan-2026	/FG_dataset/aromatics/ag/111 ag-45N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-188.24770184; eV
	14-Nov-2025	Tc(III)_SP8	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-911.703267; eV
	14-Nov-2025	Tc(III)_SP6	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-911.995185; eV
	14-Nov-2025	Tc(III)_SP4	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-912.321297; eV
	27-Aug-2025	/sp/cys_sh_oh cys-sh-oh	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-3278.40683318; Eh

Results 82751-82760 of 104124 (Search time: 0.052 seconds).