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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-8	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.95123433; Eh
23-Apr-2018	/ADF17_calculations/Opt Sii_freqs	Roser, Morales	ADF; 2017	Single point TS	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-ipr11-2	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.96145090; 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-ipr11-3	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.95098597; Eh
21-Jul-2016	Sc2C2@Cs(hept)-C88_orientation_1	Abella, Laura	ADF; 2012; 01	Geometry optimization	DFT	TZP	-29.12107555; Eh
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_neutral	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.41488913; Eh
21-Jul-2016	Sc2C2@D2(35)-C88	Abella, Laura	ADF; 2012; 01	Geometry optimization	DFT	TZP	-29.14721399; Eh
21-Jul-2016	Sc2@C2(44)-C90	Abella, Laura	ADF; 2012; 01	Geometry optimization	DFT	TZP	-29.15063412; Eh

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