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

Search

previous
1
...
2251
2252
2253
2254
2255
2256
2257
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/ni3p2_ni2p/methyl_but_ol 6	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-714.95601431; eV
	23-Aug-2018	/ni4p3_ni5p4/ch3 7	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-862.26318588; eV
	23-Aug-2018	/ni4p3_ni5p4/h2 1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-851.12720318; eV
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-CO-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-333.36137669; eV
	9-Nov-2018	/water//water complexes aq-fenilptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-850.6703119; Eh
	9-Nov-2018	/water//water complexes aq-fenilticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1670.8063025; Eh
	9-Nov-2018	/water//water complexes aq-fenilcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-544.5527503; Eh
	9-Nov-2018	/water//water complexes aq-fenilmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-561.6209774; Eh
	9-Nov-2018	/vacuum/complexes nh2conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-484.174089131; Eh
	9-Nov-2018	/water//water complexes aq-falcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1723.3493235; Eh

Results 22531-22540 of 103529 (Search time: 0.016 seconds).