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
7-Jul-2020	HI2cs	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-9867.48827269; Eh
7-Jul-2020	HI2ct	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-9867.43485636; Eh
7-Jul-2020	HMECP0bs	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-9867.36559398; Eh
7-Jul-2020	I8s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-10894.2761835; Eh
7-Jul-2020	HMECP0as	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-9867.35954294; Eh
7-Jul-2020	TS3s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-10019.8890210; Eh
7-Jul-2020	TS4s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-10019.8953415; Eh
7-Jul-2020	I7s_a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31G SDD*	-10894.2360422; Eh
7-Jul-2020	HI1bt	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-9867.38206371; Eh
7-Jul-2020	HI1at	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-9867.38289221; Eh

Results 12081-12090 of 12354 (Search time: 0.009 seconds).