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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Jul-2023	TS56H2O	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D) LANL2DZ GENECP	-6590.6169319; Eh
10-Jul-2023	i5enol	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D) LANL2DZ GENECP	-12722.8262283; Eh
10-Jul-2023	i6enol	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D) LANL2DZ GENECP	-12722.8595657; Eh
10-Jul-2023	i5H20	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D) LANL2DZ GENECP	-6590.6319135; Eh
10-Jul-2023	i5aenol_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1802.73938; Eh
10-Jul-2023	i3_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-4159.7601164; Eh
10-Jul-2023	iBAr4F	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D) GENECP	-3646.8592626; Eh
10-Jul-2023	i3H2O	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D) GENECP	-229.207481693; Eh
10-Jul-2023	i7enol	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D) GENECP	-901.0793962; Eh
10-Jul-2023	cat_BAr4F_7enol	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D) LANL2DZ GENECP	-6361.4206886; Eh

Results 8851-8860 of 12869 (Search time: 0.007 seconds).