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

Search

previous
1
...
7055
7056
7057
7058
7059
7060
7061
...
10448
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Mar-2022	Cu-3O-1Ce3-31	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-855.23513544; eV
	1-Mar-2022	Cu-2O-2Ce3-31_32	Geiger, Julian	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-855.57622574; eV
	1-Mar-2022	Cu-2O-1Ce3-34	Geiger, Julian	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-855.63485325; eV
	30-Jun-2023	Pd-3xN6-Ni-4xN6-6.06_09	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1970.72846749; eV
	30-Jun-2023	Pd-3xN6-Ni-3xN6-7.90_14	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1977.99358242; eV
	30-Jun-2023	Pd-3xN6-Ni-3xN6-6.18_09	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1978.12476145; eV
	4-Sep-2023	pbe1pbeSP_H3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	6-311+G(D,P) SDD GENECP	-1139.0369261; Eh
	16-Jan-2026	/FG_dataset/group2/gas 3811	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-63.20502973; eV
	1-Mar-2022	Ag-3O-1Ce3-28	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-853.43108194; eV
	1-Mar-2022	Ag-4O-1Ce3-32	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-853.28636319; eV

Results 70571-70580 of 104471 (Search time: 0.049 seconds).