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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_1-methyl-1H-indole-new_scanNHortho_TS-dispfb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1365.05367093; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_1-methyl-1H-indole-new_scanNHortho_TS-dispb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1364.99359740; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_1-methyl-1H-indole-new_scanNHpyroll1_TS	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1364.99557882; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_1-methyl-1H-indole-new_scanNHortho_TS	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1364.99227077; Eh
	29-Jun-2025	Allethrin_CONF57_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41904057; Eh
	1-Feb-2026	7a_S0_Opt_Sp	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)	-1488.71256872943809; -1488.80281574867854; Eh; Eh
	1-Feb-2026	Int-A_D1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-363.39591419777628; Eh
	1-Feb-2026	Int-B_D1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-363.39704686112447; Eh
	1-Feb-2026	Int-C_D1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-363.37495721183285; Eh
	1-Feb-2026	6a_D1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-744.32056739471091; Eh

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