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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	UO2_complex	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-28.35056548; Eh
	18-Sep-2019	PhNCO	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	DZP; SZ	-3.61343158; Eh
	5-May-2023	/Bare_ligands dpip_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	-	def2-TZVPP	-890.10114769; Eh
	5-May-2023	/NBO7 bpnp_Cu2_OH_TFA3_triplet_NBO7	Ieritano, Christian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UwB97XD	DEF2TZVPP	-5848.1894839; 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_singlet_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	HFTyp; UHF	def2-TZVPP	-5848.21386581; Eh
	18-Sep-2019	/Profile_2 step_I	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.99231928; Eh
	18-Sep-2019	CO2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	DZP	-0.82216804; Eh
	5-May-2023	/DLPNO-CCSDT dpip_Cu2_OH_TFA3_singlet	Ieritano, Christian	Orca; 5.0.3; RELEASE	Single point	dlpno-ccsd(t); HFTyp; UHF	def2-TZVPP; def2-TZVPP/c	-5810.57088983; Eh
	5-May-2023	/DLPNO-CCSDT bpnp_Cu2_OH_TFA3_triplet	Ieritano, Christian	Orca; 5.0.3; RELEASE	Single point	dlpno-ccsd(t); HFTyp; UHF	def2-TZVPP; def2-TZVPP/c	-5832.48539871; Eh

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