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

Search

previous
1
...
2799
2800
2801
2802
2803
2804
2805
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Os/0001 2223-2214+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	4-Jan-2023	/C6F5_Bpin/PhI Cu_C6F5_cation	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G SDD GEN*	-1496.69459662; Eh
	26-Dec-2022	/other_bases/DABCO DABCO-proR-1-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2856.85572566; Eh
	26-Dec-2022	/other_bases/DABCO DABCO-proR-1-lowest_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2857.7655408; Eh
	26-Dec-2022	/other_bases/DABCO DABCO-proR-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2857.7654547; Eh
	26-Dec-2022	/other_bases/DABCO DABCO-proS-1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2857.766603; Eh
	26-Dec-2022	/other_bases/DABCO DABCO-proR-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2856.85483400; Eh
	26-Dec-2022	/other_bases/DABCO DABCO-proS-1	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2856.85698155; Eh
	26-Dec-2022	/Redox LCu1A_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3986985; Eh
	26-Dec-2022	/Redox H2O+_s2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-76.0674735325; Eh

Results 28011-28020 of 103542 (Search time: 0.017 seconds).