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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
5-Dec-2016	/th@c82_ipr8_UV-Vis-NIR th@c82_ipr8_UV	Roser, Morales	ADF; 2013; 01	Single point	DFT	TZP	-
12-Sep-2017	/Gaussian09_calculations/opt SIII_raman	Roser, Morales	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	UBP86	6-31g(d,p); SDD	-4002.85950655; Eh
12-Sep-2017	/Gaussian09_calculations/opt SI_raman	Roser, Morales	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	UBP86	6-31g(d,p); SDD	-4002.85874846; Eh
12-Sep-2017	/Gaussian09_calculations/opt SIII_opt	Roser, Morales	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d,p); SDD	-4002.85870815; Eh
12-Sep-2017	/Gaussian09_calculations/opt SI_opt	Roser, Morales	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d,p); SDD	-4002.85870815; Eh

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