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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Sep-2025	/NCMe_substitution_/0e- 1-NCMe+Cl-	Bandeira, Nuno	Orca; 5.0; STABLE	Single point	DLPNO-CCSD(T)	DKH-def2-TZVP; def2-tzvp/c; CPCM(acetonitrile)	-4456.34027303; Eh
	26-Sep-2025	/L=Cl/0e- 1-Cl+NCMe	Bandeira, Nuno	Orca; 5.0; STABLE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4466.79551675; Eh
	12-Jun-2025	Ni_2TFA_1H2O_2ACN_Iso3_b3lyp	Ieritano, Christian	Orca; 6.0.0; RELEASE	Single point	DFT	def2-TZVPP; def2/J; CPCM(Acetonitrile)	-2902.78567671825203; Eh
	12-Jun-2025	NiCu_Norm_Ni4_1_NBO_Nspecific	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.52988849546273; Eh
	12-Jun-2025	NiCu_Norm_Ni4_2_NBO_Nspecific	Ieritano, Christian	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-11539.52988849590838; Eh
	12-Jun-2025	Ni_2TFA_2H2O_Iso5_b3lyp	Ieritano, Christian	Orca; 6.0.0; RELEASE	Single point	DFT	def2-TZVPP; def2/J; CPCM(Acetonitrile)	-2713.72658105427172; Eh
	26-Sep-2025	/L=Cl/2e- 1-NCMe+Cl-	Bandeira, Nuno	Orca; 5.0; STABLE	Geometry optimization Minimum	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4466.93296750; Eh
	26-Sep-2025	/L=Cl/2e- 1-Cl+NCMe	Bandeira, Nuno	Orca; 5.0; STABLE	Geometry optimization Minimum	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4466.93422870; Eh
	26-Sep-2025	/NCMe_substitution_/2e- 1-Cl+NCMe	Bandeira, Nuno	Orca; 6.0.x; STABLE	Single point	DLPNO-CCSD(T)	DKH-def2-TZVP; def2-tzvp/c; CPCM(acetonitrile)	-4456.33553582472450; Eh
	26-Sep-2025	/L=Cl/0e- 1-Cl	Bandeira, Nuno	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4334.24062118; Eh

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