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

Search

previous
1
2
3
4
...
476
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Apr-2017	/B3LYP-D3 2Int-cis_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1616.85130599; Eh
	18-Apr-2017	/B3LYP-D3 TS1_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1423.26717345; Eh
	20-Jul-2017	MECP1s-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-31G(d)	-2233.80060063; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me) TS6-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ; 6-31G(d)	-2233.83977928; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me) I7-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2233.85761942; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H)/Single_Points_Calculations TS7-SP-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2194.91232711; Eh
	18-Apr-2017	/B3LYP adduct	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1056.14943309; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations TS7-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.25492151; Eh
	18-Apr-2017	/B3LYP-D3 TS2_with_OPh_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-2317.23678922; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me) I3-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2233.82212634; Eh

Results 1-10 of 4752 (Search time: 0.001 seconds).