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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2025	Int-2_dash3_T1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.29365885110246; Eh
	12-Nov-2025	Int-2_dash1_T1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.10573888989688; Eh
	12-Nov-2025	Int-2_dash2_T1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.23608159385731; Eh
	12-Nov-2025	4e_S0_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1660.58378425617116; Eh
	12-Nov-2025	4f_S0_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1997.32818765704451; Eh
	12-Nov-2025	Int-2_T1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.32477725098124; Eh
	12-Nov-2025	Int-1_T1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.35101195740913; Eh
	12-Nov-2025	TS-4b_S0_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.41229577523382; Eh
	12-Nov-2025	TS-4b_S0_IRC	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.41422740621329; Eh
	12-Nov-2025	TS-Int-2_dash1_T1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.37091277243940; Eh

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