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

Search

previous
1
...
5
6
7
8
9
10
11
...
183
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-RuRh-2112	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-450.02407842; eV
	12-Feb-2019	sa-RuZn-1301	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-435.79815878; eV
	1-Dec-2017	/Racemization/TS_H/Scan/DZP/Zoom_TZDP Zoom_TZDP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.92009403; Eh
	12-Feb-2019	sa-RuFe-2601	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-462.76657269; eV
	1-Dec-2017	/Racemization/TS_Rac TS_Rac	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-456.389672738; Eh
	12-Feb-2019	sa-RuFe-2011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-447.20962888; eV
	1-Dec-2017	/Racemization/TS_Rac/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-456.264743798; Eh
	12-Feb-2019	sa-RhIr-2411	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-375.34641580; eV
	1-Dec-2017	/Racemization/From6RingTo5/No_Cat No_Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-456.726372899; Eh
	12-Feb-2019	ol-PtAg-2521	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-294.25448195; eV

Results 71-80 of 1824 (Search time: 0.002 seconds).