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

Search

previous
1
2
3
4
...
174
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-2868.25242028; Eh
	17-Oct-2016	/Dimer/Al_Me_I/Insertion/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3167.21444498; Eh
	17-Oct-2016	/Dimer/Al_Me_Cl/RO/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-2983.05748402; Eh
	17-Oct-2016	/Dimer/Al_Cl_I/Poly/IC_p IC_p	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3178.72790573; Eh
	17-Oct-2016	/Dimer/Al_Me_I/RO/Int1/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2979.57991846; Eh
	17-Oct-2016	/Cyclic_Carbonate/TS_CC TS_CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-1689.36701892; Eh
	17-Oct-2016	/Initiation_Insertion/TS1 TS1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-1500.82494677; Eh
	17-Oct-2016	/Dimer/Al_H_I/Reactants/Iodide Iodide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-11.4927518707; Eh
	17-Oct-2016	/Dimer/Al_Me_Cl/Poly/Int_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3481.45762605; Eh
	17-Oct-2016	/Dimer/Al_Me_I/Poly/TS_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3477.85550037; Eh

Results 1-10 of 1735 (Search time: 0.001 seconds).