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

Search

previous
1
...
1150
1151
1152
1153
1154
1155
1156
...
1236
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water/ligands aq-cob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-113.3160252; Eh
	9-Nov-2018	/water/ligands aq-heb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2.9070525; Eh
	9-Nov-2018	/noDisp/metal_frag sin-rush4b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1690.1551833; Eh
	9-Nov-2018	/noDisp/metal_frag sin-cunh33b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-366.458099; Eh
	9-Nov-2018	/noDisp/metal_frag sin-oso3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-315.2790634; Eh
	9-Nov-2018	/noDisp/metal_frag sin-nipf33b3lyp_noNe	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2093.965254; Eh
	9-Nov-2018	/vacuum/complexes hecunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-369.381175428; Eh
	9-Nov-2018	/noDisp/complexes sin-xefecl3bai_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1520.1849959; Eh
	9-Nov-2018	/noDisp/complexes sin-xeyh2o5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-435.1233768; Eh
	9-Nov-2018	/vacuum/complexes hecro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-315.558996738; Eh

Results 11521-11530 of 12354 (Search time: 0.008 seconds).