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

Search

previous
1
...
1188
1189
1190
1191
1192
1193
1194
...
1236
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 xezncl3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-1623.54111369; Eh
	9-Nov-2018	/vacuum/complexes omeagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-488.371858144; Eh
	9-Nov-2018	/vacuum/complexes omeaucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-343.869603903; Eh
	9-Nov-2018	/noDisp/ligands sin-fenilb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-231.604054; Eh
	9-Nov-2018	/noDisp/ligands sin-ob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-74.8599698; Eh
	9-Nov-2018	/vacuum/complexes tiofenofecl3-bai_newfix3freq	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g; sdd*	-2057.81825186; Eh
	9-Nov-2018	/vacuum/complexes ofenoyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-649.685650761; Eh
	9-Nov-2018	/vacuum/complexes xewco5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-649.433807722; Eh
	9-Nov-2018	/vacuum/complexes ofenoptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-692.595273491; Eh
	9-Nov-2018	/vacuum/complexes ofenosnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-352.928997494; Eh

Results 11901-11910 of 12354 (Search time: 0.009 seconds).