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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Apr-2026	TS4RE	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-2924.45212652; Eh
	12-Nov-2025	4b_S0_Conf2_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.43752093785770; Eh
	12-Nov-2025	4b_S0_Conf1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.47751887662457; Eh
	12-Nov-2025	4b_T1_Conf2_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.33154460703304; Eh
	12-Nov-2025	4b_T1_Conf1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.36608762351784; Eh
	12-Nov-2025	MECP-5b_Confirmation	Hölter, Niklas	Orca; 5.0.3; RELEASE	Single point; Single point	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.39167856; -1323.39085517; Eh; Eh
	12-Nov-2025	3f_S0_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1997.56574756349232; Eh
	12-Nov-2025	3e_S0_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1660.57999656984953; Eh
	12-Nov-2025	3b_S0_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.47121403153778; Eh
	12-Nov-2025	3b_T1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.32661504912971; Eh

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