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

Search

previous
1
...
1880
1881
1882
1883
1884
1885
1886
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-May-2020	peroxo_spinorbit	Petrus, Enric	ADF; 2016	Single point	SAOP	TZP	-
	3-May-2020	uo2_no3_h2o_py_oh	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	5-May-2020	6L-red-(Oₛₛ)OCCO-site-7	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1858.84774116; eV
	5-May-2020	4T-red-CO₂-site-14	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1863.19038472; eV
	31-Jan-2020	CuI-pyr	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1957.20226958; eV
	31-Jan-2020	CuFe-ss	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1909.05895195; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-C-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-740.97172302; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-C-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-757.62655367; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-C-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-788.77524145; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-C-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-838.31967989; eV

Results 18821-18830 of 103542 (Search time: 0.014 seconds).