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Browsing by Author Roser, Morales

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
5-Dec-2016	th@c82_ipr8	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.50297963; Eh
5-Dec-2016	/th@c82_ipr8_frequencies th@c82_ipr8_freq	Roser, Morales	ADF; 2013; 01	Single point Minimum	DFT	TZP	-
30-Jan-2017	/th@c82_ipr8_raman th@c82_ipr8_raman	Roser, Morales	ADF; 2013; 01	Single point	DFT	TZP	-
5-Dec-2016	/th@c82_ipr8_redox th@c82_ipr8_neutral	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.51495323; 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_ipr8_redox th@c82_ipr8_red1	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.64697629; Eh
5-Dec-2016	/th@c82_ipr8_UV-Vis-NIR th@c82_ipr8_UV	Roser, Morales	ADF; 2013; 01	Single point	DFT	TZP	-
21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-1	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.99862821; Eh
21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-10	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.98854954; Eh
21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-2	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.96145090; Eh
21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-3	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.95098597; Eh
21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-6	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.93636311; Eh
21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-8	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.95123433; Eh
21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-9	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.94210684; Eh
2-Aug-2019	u2c78_1	Roser, Morales	ADF; 2017	Geometry optimization	BLYP	TZP	-61.43003020; Eh
25-Sep-2018	/U@(17418)C76 U@C76_triplet_opt	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-25.08741306; Eh
30-Jan-2017	/U@C74/U@C74_opt U@C74_1_triplet	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-23.93615062; Eh
30-Jan-2017	/U@C82/U@C82_opt U@C82_5_A_quintet	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.52517243; Eh
30-Jan-2017	/U@C82/U@C82_opt U@C82_5_A_triplet	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.53972430; Eh
30-Jan-2017	/U@C82/U@C82_opt U@C82_9_B_quintet	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.54172949; Eh

Showing results 21 to 40 of 41 < previous next >