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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jan-2026	/Substrate_scope CoTMP2_24-difluoropyridine-Fa_scanNH_TS-dispb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1408.70312911; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_1-methyl-1H-indole-new_scanNHpyroll2b_TS	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1365.00794486; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_24-difluoropyridine-Fa_scanNH_TS	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1408.65211976; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_24-difluoropyridine-Fa	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1408.67501711; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_1-methyl-1H-indole-new	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1365.04090471; Eh
	29-Jun-2025	Allethrin_CONF56_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41918351; Eh
	1-Feb-2026	TS-2aa_dash_D1_TsOpt_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point; Single point	DFT; DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-1108.34082170690499; -1108.41710638328232; Eh; Eh
	1-Feb-2026	5a_S0_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-744.94783705358554; Eh
	1-Feb-2026	TS-2aa_D1_IRC	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-1108.33810967829027; Eh
	1-Feb-2026	1a_S0_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-362.83815726108770; Eh

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