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

Search

previous
1
...
6013
6014
6015
6016
6017
6018
6019
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Mar-2022	Ru-3O-2Ce3-30_34	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-860.69852042; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1921-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1403.70340952; eV
	22-Dec-2021	/BindingMode/Ti in_CmOOH_Me	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-21.05263522; Eh
	22-Dec-2021	/BindingMode/Hf out_CmOOH_tBu	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
	22-Dec-2021	/LigandCoordination/Ti Int3-SMe2	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	22-Dec-2021	/BindingMode/Ti out_HOOH_Me	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	1-Mar-2022	Ru-3O-2Ce3-30_33	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-859.39032270; eV
	1-Mar-2022	Ru-3O-2Ce3-29_32	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-859.87328666; eV
	1-Mar-2022	Ru-3O-2Ce3-30_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-860.32970642; eV
	1-Mar-2022	Ru-3O-2Ce3-28_30	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-859.53975376; eV

Results 60151-60160 of 104128 (Search time: 0.035 seconds).