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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Oct-2025	/housane_references REF15_opt	Hölter, Niklas	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-3097.27598128322370; Eh
	1-Oct-2025	/housane_references REF17_sp	Hölter, Niklas	Orca; 6.1.0; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-522.45961602600369; Eh
	1-Oct-2025	/housane_references REF20_sp	Hölter, Niklas	Orca; 6.1.0; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-304.81088781625198; Eh
	29-Sep-2025	MECP-2a_conf1_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point; Single point	DFT; DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.21138593084333; -654.21156311915502; Eh; Eh
	29-Sep-2025	MECP-2a_conf2_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point; Single point	DFT; DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.21145447657705; -654.21157493233329; Eh; Eh
	29-Sep-2025	/bicycle_references REF6_opt	Hölter, Niklas	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-273.90606736732099; Eh
	29-Sep-2025	/bicycle_references REF8_opt	Hölter, Niklas	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-313.22010771653504; Eh
	1-Oct-2025	/housane_references REF11_sp	Hölter, Niklas	Orca; 6.1.0; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-651.10891669566433; Eh
	1-Oct-2025	/housane_references REF13_sp	Hölter, Niklas	Orca; 6.1.0; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-763.75928191341723; Eh
	29-Sep-2025	TS-IIa_T1_conf2_irc	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.10245701462873; Eh

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