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
22-Feb-2020	TSIV_V_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3022.8605505; Eh
22-Feb-2020	VII_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1993211; Eh
22-Feb-2020	XXII_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-2907.3266816; Eh
22-Feb-2020	TSXVI_XV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
22-Feb-2020	mesitylene	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-350.235781599; Eh
22-Feb-2020	TSXIV_XV_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2129607; Eh
22-Feb-2020	cis_5_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-582.5945572; Eh
22-Feb-2020	cis_5	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-582.459850766; Eh
22-Feb-2020	XII	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.31872353; Eh
22-Feb-2020	XII_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2198482; Eh

Results 61-70 of 398 (Search time: 0.001 seconds).