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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	/Profile_1 step_C	Bandeira, Nuno	ADF; 2017	Geometry optimization	DFT	TZP; DZP; SZ	-34.74659411; Eh
	5-May-2023	/Bare_ligands dpip_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	-	def2-TZVPP	-890.10114769; Eh
	18-Sep-2019	U_di-imide_complex	Bandeira, Nuno	ADF; 2017	Geometry optimization	DFT	TZP; DZP; SZ	-33.95245448; Eh
	5-May-2023	/Bare_ligands bpnp_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	-	def2-TZVPP	-912.17513116; Eh
	5-May-2023	/DFT_Optimization dpip_Cu2_OH_TFA3_triplet_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	HFTyp; UHF	def2-TZVPP	-5826.19291733; Eh
	5-May-2023	/DFT_Optimization bpnp_Cu2_OH_TFA3_triplet_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	HFTyp; UHF	def2-TZVPP	-5848.21409597; Eh
	5-May-2023	/DFT_Optimization bpnp_Cu2_OH_TFA3_singlet_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	HFTyp; UHF	def2-TZVPP	-5848.21386581; Eh
	5-May-2023	/DFT_Optimization dpip_Cu2_OH_TFA3_singlet_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	HFTyp; UHF	def2-TZVPP	-5826.11095504; Eh
	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

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