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

Search

previous
1
...
915
916
917
918
919
920
921
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Apr-2023	00_Int1_Ni	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3200.75492642; Eh
	28-Apr-2023	02_Int2_Ni	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3200.75294076; Eh
	28-Apr-2023	01_TS12_Ni	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-3200.72244003; Eh
	26-Dec-2022	/mechanism_and_profile/I0Nu I0Nu-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2699.62568728; Eh
	26-Dec-2022	/mechanism_and_profile/I0Nu I0Nu-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2700.4888854; Eh
	26-Dec-2022	/other_bases/TEA TEA-proR-5_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2804.8376044; Eh
	26-Dec-2022	/other_bases/TEA TEA-proS-1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2804.8376809; Eh
	26-Dec-2022	/other_bases/TEA TEA-proS-1	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2803.93845503; Eh
	26-Dec-2022	/Redox Nu_s2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-780.210176983; Eh
	26-Dec-2022	/Redox Nu_	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-780.350233525; Eh

Results 9171-9180 of 12842 (Search time: 0.009 seconds).