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

Search

previous
1
...
1064
1065
1066
1067
1068
1069
1070
...
10460
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/Surfaces Pt111-0H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-276.10358457; eV
	23-Jul-2018	/Surfaces Pd111-0H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-238.11412871; eV
	23-Jul-2018	/Surfaces Pt100-1H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-244.84938851; eV
	23-Jul-2018	/Molecules dihydrogen	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-6.76719500; eV
	8-Nov-2018	/water/complexes aq-stame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-615.0742652; Eh
	2-Aug-2018	MDsnap_trimer1_640	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.08820615; eV
	2-Aug-2018	MDsnap_trimer1_860	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.35042935; eV
	23-Aug-2018	/ni3p1_ni2p/c2h4 3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-668.56330034; eV
	23-Aug-2018	/ni3p1_ni2p/c2h4 2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-668.35281032; eV
	13-Jul-2018	TS10t-11t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3434.53219576; Eh

Results 10661-10670 of 104592 (Search time: 0.009 seconds).