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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2025	1a_T1_conf1	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)	-654.06497257167086; -654.17701445646514; Eh; Eh
	29-Sep-2025	1a_S0_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.26996758399434; Eh
	29-Sep-2025	1a_S0_opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.21066877404519; Eh
	29-Sep-2025	2a_S0_opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.20517190089583; Eh
	29-Sep-2025	2a_S0_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.26340600775484; Eh
	29-Sep-2025	1a_MD_Initialization	Hölter, Niklas	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311++G(D,P)	-654.131256754; Eh
	29-Sep-2025	1a_T1_conf2	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)	-654.03774208427694; -654.17892197827689; Eh; Eh
	29-Sep-2025	IIb_T1_opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.11347302850379; Eh
	29-Sep-2025	IIb_T1_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.17466648502784; Eh
	29-Sep-2025	IIa_T1_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.22738778985740; Eh

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