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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-May-2026	/UCl UCl-eda	O'Leary, Cara; Vlaisavljevich, Bess	AMS; 2024.105; r241119	Single point	PBE	-	-5.560056; eV
	12-Jun-2025	NiCu_Norm_Cu3_1_NBO_Nspecific	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.52988849539543; Eh
	12-Jun-2025	NiCu_Norm_Cu1_2_NBO_Nspecific	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.52988849629583; Eh
	12-Jun-2025	NiCu_Inv_Ni4_2_NBO_Nspecific	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.51803654416108; Eh
	12-Jun-2025	NiCu_Norm_Cu1_1_NBO_Nspecific	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.52988849575195; Eh
	26-Sep-2025	/L=Cl/1e- 1-NCMe+Cl-	Bandeira, Nuno	Orca; 6.1.x; STABLE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4466.88688474991977; Eh
	26-Sep-2025	/L=Cl/1e- 1-Cl+NCMe	Bandeira, Nuno	Orca; 6.1.x; STABLE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4466.89254868127591; Eh
	20-May-2026	/NpBn NpBn-singlepoint	O'Leary, Cara; Vlaisavljevich, Bess	AMS; 2024.105; r241119	Single point	PBE	-	-945.409961; eV
	20-May-2026	/NpNpt NpNpt-eda	O'Leary, Cara; Vlaisavljevich, Bess	AMS; 2024.105; r241119	Single point	PBE	-	-6.471046; eV
	20-May-2026	/NpBn NpBn-geopt	O'Leary, Cara; Vlaisavljevich, Bess	AMS; 2024.105; r241119	Frequencies	PBE	-	-950.833203; eV

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