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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2021	2a_aq_CB7	Castro, Abril C.	ADF; 2019	Geometry optimization	PBE	TZ2P	-40.12624262; Eh
	9-Jun-2017	/Lv3 Lv3	Swart, Marcel	ADF; 2017	Geometry optimization	DFT	TZ2P	-
	14-Sep-2021	U(O)(imido)	Bandeira, Nuno	ADF; 2019	Geometry optimization	PBEc revPBEx	TZP; DZP; SZ	-31.15459044; Eh
	14-Sep-2021	U(bis-imido)	Bandeira, Nuno	ADF; 2019	Geometry optimization	PBEc revPBEx	TZP; DZP; SZ	-33.95632707; Eh
	14-Sep-2021	UO2	Bandeira, Nuno	ADF; 2019	Geometry optimization	PBEc revPBEx	TZP; DZP; SZ	-28.35425501; Eh
	13-Jan-2021	/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int1	Sanchez-Gonzalez, Angel	ADF; 2018	Geometry optimization	BP86	TZP	-16.04233683; Eh
	13-Jan-2021	/POMs Mo5O15	Sanchez-Gonzalez, Angel	ADF; 2019	Geometry optimization	BP86	TZP	-5.82355591; Eh
	13-Jan-2021	/POMs Mo3O8	Sanchez-Gonzalez, Angel	ADF; 2019	Geometry optimization	BP86	TZP	-2.70724168; Eh
	13-Jan-2021	/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-Reac-altConform	Sanchez-Gonzalez, Angel	ADF; 2018	Geometry optimization	BP86	TZP	-5.30045109; Eh
	13-Jan-2021	/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-reac	Sanchez-Gonzalez, Angel	ADF; 2018	Geometry optimization	BP86	TZP	-5.30301019; Eh

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