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

Search

previous
1
...
444
445
446
447
448
449
450
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/NMR_IR/NMR/B3LYP/TMS/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-449.295104512; Eh
	28-Nov-2017	ol-IrAu-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-352.82546375; eV
	28-Nov-2017	ol-CuRh-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-220.53957389; eV
	28-Nov-2017	ol-IrAg-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-336.09461387; eV
	28-Nov-2017	ol-IrCo-0000	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-384.07138388; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_4/10 10	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.98621886; Eh
	1-Dec-2017	/NMR_IR/NMR/wB97xD/OH/IC/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-1838.32362669; Eh
	18-Sep-2019	coke_g1	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-685.93881993; eV
	18-Sep-2019	coke_p1	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-688.40516896; eV
	18-Sep-2019	coke_pclean	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-666.57191753; eV

Results 4461-4470 of 104124 (Search time: 0.006 seconds).