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

Search

previous
1
2
3
4
5
6
...
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 Int2_2_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1155.61447626; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H)/Single_Points_Calculations I2-SP-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2194.93039896; Eh
	18-Apr-2017	/B3LYP-D3 BnepOPh	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-600.435315726; Eh
	18-Apr-2017	/B3LYP-D3 2Int-trans_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1616.84763650; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me) I10-2-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2233.80814227; Eh
	18-Apr-2017	/B3LYP TS2_adduct_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-2018.25410956; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H)/Single_Points_Calculations I5-SP-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2194.92110993; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me) TS8-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ; 6-31G(d)	-2233.83788472; Eh
	18-Apr-2017	/B3LYP TS1_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1423.22289427; Eh
	18-Apr-2017	/B3LYP-D3 Int2_1_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1155.60878437; Eh

Results 21-30 of 4752 (Search time: 0.001 seconds).