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

Search

previous
1
2
3
4
5
...
9
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Ax TS_Ax	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2215.44947194; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/TS_isom TS_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G**	-1690.86916131; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/TS1 TS1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G**	-1502.27000615; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/TS2 TS2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G**	-1690.88091830; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/TS3 TS3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G**	-1690.86833679; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Bimetallic/TS_Insertion_2Al TS_Insertion_2Al	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-3596.88754876; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scans_CC/Guess/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2294.65743986; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/1_Al 1_Al	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-3596.87771470; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Bimetallic/TS_FC_H TS_FC_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-3596.92970039; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al TS_FC_2Al	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-3596.87771483; Eh

Results 11-20 of 87 (Search time: 0.002 seconds).