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

Search

previous
1
...
406
407
408
409
410
411
412
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-CdRu-2215	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-74.45480227; eV
	8-May-2017	Ru-5-22	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-355.89931263; eV
	24-Feb-2020	/PaperStructures/TS TS1WW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-712.579697000; Eh
	24-Feb-2020	/PaperStructures/TS TS2WW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-712.566653188; Eh
	29-Feb-2016	FCb-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2464.20288904; Eh
	28-Nov-2017	ol-PtAg-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-275.12906692; eV
	28-Nov-2017	ss-AgCu-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-144.92826684; eV
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC_H FC_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.94080460; Eh
	12-Feb-2019	sa-NiCu-2215	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-281.33362674; eV
	12-Feb-2019	sa-OsAu-2215	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-542.55890219; eV

Results 4081-4090 of 104124 (Search time: 0.006 seconds).