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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
8-May-2018	1_TS2	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	lanl2dz; 6-31+g(d)	-1161.72755759; Eh
8-May-2018	1_MECP	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	lanl2dz; 6-31+g(d)	-1161.73960331; Eh
4-Jan-2022	/CH2OH_rotation_isomers/opt Cdoubleprime_Z	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-3100.22739773; Eh
29-Jan-2016	b-M-4+_Optimisation_and_Frequency_Calculation	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-311G(d,p); LANL2DZ	-880.737464017; Eh
22-Feb-2020	S1_ax	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-697.976783852; Eh
29-Jan-2016	b-P-4+_Optimisation	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-311G(d,p); LANL2DZ	-880.739811516; Eh
22-Feb-2020	XXI_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-2907.2872179; Eh
10-May-2016	/empty_capsules_single_point C60_AASB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C60_ABAB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C60_ABSA	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-

Results 531-540 of 104079 (Search time: 0.005 seconds).