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

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 40018 to 40037 of 63196 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/noDisp/complexes sin-tiofenozrome3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-945.4346599; Eh
9-Nov-2018	/noDisp/complexes sin-xealcl3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1638.7637139; Eh
9-Nov-2018	/noDisp/complexes sin-xecrh2o5trip_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-484.1497952; Eh
9-Nov-2018	/noDisp/complexes sin-xefecl3-bai_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1520.3291334; Eh
9-Nov-2018	/noDisp/complexes sin-xefecl3bai_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1520.1849959; Eh
9-Nov-2018	/noDisp/complexes sin-xegacl3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1398.3421049; Eh
9-Nov-2018	/noDisp/complexes sin-xehgi2_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-191.9879769; Eh
9-Nov-2018	/noDisp/complexes sin-xek_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-43.682927; Eh
9-Nov-2018	/noDisp/complexes sin-xenbnh24_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-296.2295059; Eh
9-Nov-2018	/noDisp/complexes sin-xerush4_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1705.6998948; Eh
9-Nov-2018	/noDisp/complexes sin-xesnme3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-138.4006032; Eh
9-Nov-2018	/noDisp/complexes sin-xewco5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-649.4191548; Eh
9-Nov-2018	/noDisp/complexes sin-xeyh2o5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-435.1233768; Eh
9-Nov-2018	/noDisp/complexes sin-xezncl3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1623.533918; Eh
9-Nov-2018	/noDisp/complexes sin-xeZrCl5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2364.0228003; Eh
9-Nov-2018	/noDisp/complexes sin-xezrome3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-407.939783; Eh
9-Nov-2018	/noDisp/ligands sin-bpinb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-253.9480486; Eh
9-Nov-2018	/noDisp/ligands sin-brb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-13.4719947; Eh
9-Nov-2018	/noDisp/ligands sin-ch3-b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-39.8406581; Eh
9-Nov-2018	/noDisp/ligands sin-clb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-460.2714634; Eh

Showing results 40018 to 40037 of 63196 < previous next >