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

Search

previous
1
...
3638
3639
3640
3641
3642
3643
3644
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Nov-2022	pristine-keto4	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1947.95073757; eV
	21-Nov-2022	pristine-epo2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2014.53643677; eV
	14-Nov-2022	/Reaction_pathways Cu110_Cl-COCOO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-145.32539443; eV
	14-Nov-2022	/Reaction_pathways Cu110_Cl-COH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-125.09175322; eV
	11-Nov-2022	/O-Cl_stability Cu80O34Cl6-02	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-510.30307589; eV
	11-Nov-2022	/O-Cl_stability Cu80O18Cl2-03	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-388.17265810; eV
	11-Nov-2022	/O-Cl_stability Cu80O24Cl2-03	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-426.94062129; eV
	11-Nov-2022	/O-Cl_stability Cu80O19Cl1-01	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-391.30833885; eV
	11-Nov-2022	/O-Cl_stability Cu80O20Cl2-03	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-399.78477694; eV
	11-Nov-2022	/O-Cl_stability Cu80O22	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-408.99490229; eV

Results 36401-36410 of 103542 (Search time: 0.021 seconds).