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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2025	TS-IIa_T1_conf2_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.15997446352196; Eh
	29-Sep-2025	TS-IIa_T1_conf1_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.15625281903147; Eh
	29-Sep-2025	TS-IIb_T1_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.15336455609327; Eh
	29-Sep-2025	TS-IIb_T1_irc	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-654.09588053125242; Eh
	1-Oct-2025	/housane_references REF12_sp	Hölter, Niklas	Orca; 6.1.0; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-109.54419310809349; Eh
	1-Oct-2025	/housane_references REF14_sp	Hölter, Niklas	Orca; 6.1.0; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.26343408420882; Eh
	1-Oct-2025	/housane_references REF17_opt	Hölter, Niklas	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-522.41489445896877; Eh
	1-Oct-2025	/housane_references REF20_opt	Hölter, Niklas	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-304.78181687276299; Eh
	29-Sep-2025	TS-IId_T1_sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-654.15492246518875; Eh
	29-Sep-2025	/bicycle_references REF1_sp	Hölter, Niklas	Orca; 6.1.0; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-234.60520219964906; Eh

Results 21-30 of 106 (Search time: 0.001 seconds).