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

Search

previous
1
...
420
421
422
423
424
425
426
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water/metal_frag aq-hgi2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-176.5165019; Eh
	9-Nov-2018	/vacuum/complexes heoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-318.200262958; Eh
	9-Nov-2018	/water/metal_frag aq-kb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-28.2748667; Eh
	9-Nov-2018	/water/metal_frag aq-cunh33b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-366.7990246; Eh
	9-Nov-2018	/water/metal_frag aq-auph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-478.7803872; Eh
	9-Nov-2018	/water/ligands aq-sime3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-409.3312962; Eh
	9-Nov-2018	/water/ligands aq-pcl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1721.9965529; Eh
	9-Nov-2018	/water/ligands aq-ph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-343.1413343; Eh
	9-Nov-2018	/water/ligands aq-shb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-398.9308012; Eh
	9-Nov-2018	/water/ligands aq-ohb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-75.9281389; Eh

Results 4221-4230 of 12842 (Search time: 0.004 seconds).