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

Search

previous
1
...
2375
2376
2377
2378
2379
2380
2381
...
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 shyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-818.924791230; Eh
	9-Nov-2018	/vacuum/complexes shzrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-791.486578376; Eh
	9-Nov-2018	/vacuum/complexes shfecl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1903.60242096; Eh
	9-Nov-2018	/vacuum/complexes shaucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-627.570528761; Eh
	9-Nov-2018	/vacuum/complexes sfecl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1902.95111670; Eh
	9-Nov-2018	/vacuum/complexes shgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-574.712959448; Eh
	12-Feb-2019	sa-CdAg-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-44.24539173; eV
	12-Feb-2019	sa-AuZn-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-155.01336588; eV
	9-Nov-2018	/vacuum/complexes nh2zrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-448.638992910; Eh
	9-Nov-2018	/vacuum/complexes ofenoaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1746.42968178; Eh

Results 23771-23780 of 103928 (Search time: 0.017 seconds).