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

Search

previous
1
...
3
4
5
6
7
8
9
...
69
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2017	5_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-2450.25305125; Eh
	29-Sep-2017	4_Me	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	lanl2dz; 6-31+g(d)	-2529.39739093; Eh
	29-Sep-2017	TSminor_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.82803667; Eh
	29-Sep-2017	TSmajor_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.82383426; Eh
	29-Sep-2017	7minor_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	lanl2dz; 6-31+g(d)	-4183.24481518; Eh
	29-Sep-2017	5_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	lanl2dz; 6-31+g(d)	-2764.74471620; Eh
	29-Sep-2017	3	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+g(d)	-1858.15055969; Eh
	29-Sep-2017	TSmajor_d_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-4647.77621153; Eh
	29-Sep-2017	9_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-2764.57369999; Eh
	29-Sep-2017	7minor_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.70246860; Eh

Results 51-60 of 684 (Search time: 0.002 seconds).