ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
7
...
49
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jun-2019	H2	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GEN*	-1.16908755242; Eh
	24-Jun-2019	Mo-7	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GENECP*	-2265.94387723; Eh
	24-Jun-2019	Mo-11	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GENECP*	-2381.62157317; Eh
	24-Jun-2019	Mo-ts-12-13	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G* GENECP*	-2381.61995093; Eh
	24-Jun-2019	Hemiaminal	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GEN*	-441.149351664; Eh
	24-Jun-2019	Mo-ts-6-7NH	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GENECP*	-2226.65650825; Eh
	24-Jun-2019	Fe-ts-12-13	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G* GENECP*	-2123.23274107; Eh
	24-Jun-2019	Pre_hydride_transfer	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GENECP*	-1940.40853549; Eh
	18-Mar-2019	Adduct_Methyl_formanilide_ON	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2045.68671979; Eh
	18-Mar-2019	Deprotonation_with_trimethylphenol	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-674.685327185; Eh

Results 31-40 of 484 (Search time: 0.001 seconds).