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Showing results 26 to 45 of 48 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
5-Dec-2016	th@c82_ipr5	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.49249781; Eh
5-Dec-2016	th@c82_ipr6	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.49173517; Eh
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	-
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	-
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
2-Jul-2021	/U@C82 U@Cs(6)-C82	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.97563535; 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
30-Jan-2017	/U@C82/U@C82_opt U@C82_9_B_triplet	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.54272213; Eh
2-Jul-2021	/U@C84 U@C2(8)-C84	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-33.79012120; Eh
2-Jul-2021	/U@C84 U@Cs(15)-C84	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-33.79051773; Eh
2-Jul-2021	/U@C86 U@C1(11)-C86	Rosello, Yannick	ADF; 2019; 302	Geometry optimization	PBE0 == Not Default ==	TZP	-34.60133512; Eh
2-Jul-2021	/U@C86 U@C1(12)-C86	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-34.59170559; Eh
2-Jul-2021	/U@C86 U@C1(5)-C86	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-34.59349975; Eh

Showing results 26 to 45 of 48 < previous next >