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

Search

previous
1
...
2056
2057
2058
2059
2060
2061
2062
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-IrPd-2215	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-437.05719942; eV
	28-Nov-2017	ol-PtCo-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-301.17707248; eV
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Ax TS_Ax	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2215.44947194; Eh
	12-Feb-2019	sa-NiCu-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-260.28601757; eV
	26-Aug-2024	geom3_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3678.8080408; Eh
	18-Sep-2019	/F2F_20th-September-2019_ETH/Ag_CeO2 DMC_diss_Ag100CeO2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1492.29883693; eV
	28-Nov-2017	ol-PtAg-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-250.18140770; eV
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/TS_FC_H TS_FC_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.91103706; Eh
	12-Feb-2019	sa-CuPd-2215	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-204.61259684; eV
	12-Feb-2019	sa-AgPt-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-138.80721893; eV

Results 20581-20590 of 104510 (Search time: 0.013 seconds).