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 10785 to 10804 of 19349 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Jul-2015	P0	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-40.4888420984; Eh
29-Jan-2016	P0-7+_in_P-6_(Freq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12337337; Eh
29-Jan-2016	P0-7+_in_P-6_(Opt)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12337337; Eh
21-Oct-2016	p1	García Muelas, Rodrigo	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
18-Jul-2018	P1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4608.22917600; Eh
14-Jul-2015	P1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-79.7699232147; Eh
21-Oct-2016	p2	García Muelas, Rodrigo	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
18-Jul-2018	P2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4647.51422901; Eh
14-Jul-2015	P2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-119.054144216; Eh
16-Jan-2018	P2W17	Mateo, Anna	ADF; 2017	Geometry optimization TS	DFT	TZP	-
16-Jan-2018	P2W7Prod	Mateo, Anna	ADF; 2017	Geometry optimization TS	DFT	TZP	-
16-Jan-2018	P2W7Prod_mono	Mateo, Anna	ADF; 2017	Geometry optimization TS	DFT	TZP	-
21-Oct-2016	p3	García Muelas, Rodrigo	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
14-Jul-2015	P3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-158.338597487; Eh
21-Oct-2016	p4	García Muelas, Rodrigo	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
27-Feb-2018	P4	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-449.936008412; Eh
14-Jul-2015	P4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-197.623041714; Eh
27-Feb-2018	P5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-489.277719840; Eh
14-Jul-2015	P5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-236.907504965; Eh
21-Oct-2016	p6	García Muelas, Rodrigo	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-

Showing results 10785 to 10804 of 19349 < previous next >