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
30-Apr-2019	c1	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2498.1825042; Eh
30-Apr-2019	MECP_c4_c5_T	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2498.226191; Eh
30-Apr-2019	Tp_Cu_NCMe	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1267.6695448; Eh
30-Apr-2019	c1F	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2498.1739908; Eh
30-Apr-2019	c2S	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2498.2137295; Eh
9-Nov-2018	/vacuum/metal_frag cucnb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-290.187319791; Eh
9-Nov-2018	/vacuum/ligands xeb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-15.5392820587; Eh
9-Nov-2018	/vacuum/metal_frag cunh33b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-366.471193091; Eh
9-Nov-2018	/vacuum/metal_frag ticl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1438.78539737; Eh
9-Nov-2018	/vacuum/ligands tiofenob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-553.008987243; Eh

Results 7481-7490 of 13266 (Search time: 0.007 seconds).