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 17334 to 17353 of 18373 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Dec-2016	W132_muO2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	W132_muOmuS	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	W132_muS2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	W72Mo60_muO2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	W72Mo60_muO_muS	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	W72Mo60_muS2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
9-Nov-2018	/water//water complexes aq-bpinalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1877.4308632; Eh
9-Nov-2018	/water//water complexes aq-bpinauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-732.9953249; Eh
9-Nov-2018	/water//water complexes aq-bpinconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-682.5356091; Eh
9-Nov-2018	/water//water complexes aq-bpincro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-566.9143371; Eh
9-Nov-2018	/water//water complexes aq-bpincunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-620.9752456; Eh
9-Nov-2018	/water//water complexes aq-bpinfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1298.4281756; Eh
9-Nov-2018	/water//water complexes aq-bpinfecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1759.0048986; Eh
9-Nov-2018	/water//water complexes aq-bpinfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-831.4895018; Eh
9-Nov-2018	/water//water complexes aq-bpinircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1158.1411077; Eh
9-Nov-2018	/water//water complexes aq-bpink	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-282.3354509; Eh
9-Nov-2018	/water//water complexes aq-bpinmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-583.992376; Eh
9-Nov-2018	/water//water complexes aq-bpinmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1518.6793167; Eh
9-Nov-2018	/water//water complexes aq-bpinnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-534.9409579; Eh
9-Nov-2018	/water//water complexes aq-bpinniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-768.205339; Eh

Showing results 17334 to 17353 of 18373 < previous next >