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

Search

previous
1
...
799
800
801
802
803
804
805
...
1539
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	pdph32_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G SDD*	-2201.03341708; Eh
	13-Sep-2023	mosh3_H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1265.63328677; Eh
	26-Feb-2024	ts-arhcomplex-c6h5_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1485.27266600; Eh
	26-Feb-2024	ch3nhc-c6h5-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-481.253892498; Eh
	26-Feb-2024	ch3nc5h5-c6h5-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-519.858465586; Eh
	26-Feb-2024	ch3nch-c6h5-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-364.927355843; Eh
	26-Feb-2024	ch3nc5h5-nh3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-344.667253615; Eh
	26-Feb-2024	ch3nch-nh3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-189.742721496; Eh
	26-Feb-2024	ch3nh3-ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-136.296472021; Eh
	26-Dec-2022	/Redox Nu__SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-780.581577; Eh

Results 8011-8020 of 15386 (Search time: 0.006 seconds).