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

Search

previous
1
...
794
795
796
797
798
799
800
...
1539
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Dec-2022	/NLE LCu1WOTf_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2308.3814748; Eh
	26-Dec-2022	/NLE OTf__SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-961.8930617; Eh
	26-Dec-2022	/NLE Cu1_heterocoupled_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2343.9109122; Eh
	26-Dec-2022	/NLE Trimer_RSR_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3613.9198882; Eh
	26-Feb-2024	ch3oTf-h-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1002.18579020; Eh
	26-Dec-2022	/NLE Cu1_heterocoupled	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2343.11919932; Eh
	26-Feb-2024	ch3nc5h5-hcoo-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-552.606226810; Eh
	26-Feb-2024	ts-ch3hcooo-ch3-pdmincomplex	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1354.59629883; Eh
	26-Feb-2024	ch3ph3-hcooo-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-647.400553545; Eh
	26-Feb-2024	ch3hcooo-ch3-aupme3-ch3	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G SDD GENECP*	-941.151375530; Eh

Results 7961-7970 of 15386 (Search time: 0.006 seconds).