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

Search

previous
1
2
3
4
...
7
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Apr-2022	/OPT_IR OPT_IR	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	DEF2TZVP	-3943.15797017; Eh
	6-Apr-2022	/Qmodel1 Qmodel1	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-3943.1579702; Eh
	6-Apr-2022	/Qmodel2 Qmodel2	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	LANL2DZ	-3693.2432577; Eh
	20-Mar-2023	/Lindqvist/Nb/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-1775.0327196; Eh
	20-Mar-2023	/Lindqvist/Ta/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	LANL2DZ	-1779.6009297; Eh
	20-Mar-2023	/Lindqvist/Ta/OPT_IR OPT_IR	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	DEF2TZVP	-1775.49203780; Eh
	20-Mar-2023	/Keggin/Nb/X=Al/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	LANL2DZ	-3693.2432577; Eh
	20-Mar-2023	/Keggin/Mo/X=Si/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-4123.2279058; Eh
	20-Mar-2023	/Keggin/Mo/X=Si/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	LANL2DZ	-3827.4956531; Eh
	20-Mar-2023	/Keggin/Mo/X=P/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	LANL2DZ	-3829.7901506; Eh

Results 1-10 of 69 (Search time: 0.002 seconds).