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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2025	IIa_T1_opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.16880882397209; Eh
	29-Sep-2025	IId_T1	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum; Single point	DFT; DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.08711138965157; -654.16755753349753; Eh; Eh
	29-Sep-2025	TS-IIa_T1_conf1_neb_ts	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.09592017553939; Eh
	29-Sep-2025	IIc_T1_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.16070506487995; Eh
	29-Sep-2025	IIc_T1_opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.10067873281798; Eh
	29-Sep-2025	TS-IIc_T1_neb_ts	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.09458457779078; Eh
	29-Sep-2025	TS-IId_T1_neb_ts	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.01214684504703; Eh
	29-Sep-2025	TS-IIa_T1_conf2_neb_ts	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.10245698758922; Eh
	29-Sep-2025	TS-IIb_T1_neb_ts	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.08821702214402; Eh
	29-Sep-2025	TS-IIc_T1_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.15312333075860; Eh

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