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

Search

previous
1
...
2383
2384
2385
2386
2387
2388
2389
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes fenilomecrh2o5trip	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-815.162509330; Eh
	9-Nov-2018	/vacuum/complexes fenilno2ptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-898.813836603; Eh
	9-Nov-2018	/vacuum/complexes fenilomesnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-469.315037433; Eh
	9-Nov-2018	/vacuum/complexes fenilclincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1613.65181130; Eh
	9-Nov-2018	/vacuum/complexes nhcptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-688.815892917; Eh
	13-Apr-2021	1O-doped-Ni(100)-3x3-OCCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-402.65204846; eV
	9-Nov-2018	/vacuum/complexes fenilno2fecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1940.95337696; Eh
	9-Nov-2018	/vacuum/complexes fenilomenipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2440.26004599; Eh
	9-Nov-2018	/vacuum/complexes fenilomefecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1850.91547990; Eh
	9-Nov-2018	/vacuum/complexes fenilomeaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1862.73216708; Eh

Results 23851-23860 of 103928 (Search time: 0.014 seconds).