ioChem-BD Browse - Universitat Rovira i Virgili: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Feb-2017	/C2v(1809)-C60 Sr@C2v(1809)-C60F2	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-19.54495439; Eh
2-Feb-2017	/C2v(1809)-C60 C2v(1809)-C60Cl2_(1)	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-19.29262006; Eh
2-Feb-2017	/D5h(271)-C50 D5h(271)-C50Cl20	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-17.47551690; Eh
2-Feb-2017	/D5h(271)-C50 D5h(271)-C50H12	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-17.75627594; Eh
2-Feb-2017	/D5h(271)-C50 D5h(271)-C50F16	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-18.21033355; Eh
5-Dec-2016	/th@c82_ipr8_redox th@c82_ipr8_red1	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.64697629; Eh
5-Dec-2016	/th@c82_ipr8_redox th@c82_ipr8_ox1	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.32829118; Eh
5-Dec-2016	th@c82_app1_39706	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.44428706; Eh
5-Dec-2016	th@c82_ipr6	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.49173517; Eh
5-Dec-2016	th@c82_ipr5	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.49249781; Eh

Results 11-20 of 35 (Search time: 0.001 seconds).