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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jun-2025	Allethrin_CONF181_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41801400; Eh
	29-Jun-2025	Allethrin_CONF159_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41712322; Eh
	29-Jun-2025	Allethrin_CONF177_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41971258; Eh
	29-Jun-2025	Allethrin_CONF178_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41529469; Eh
	29-Jun-2025	Allethrin_CONF167_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41756720; Eh
	29-Jun-2025	Allethrin_CONF171_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41923292; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_137-trimethyl-37-dihydro-1H-purine-26-dione-O_scanNH_TSb-	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1642.24129878; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_137-trimethyl-37-dihydro-1H-purine-26-dione-O_scanNH_TSb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1642.19838161; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_1-methyl-1H-indole-new_scanNHpyroll1_TS-dispb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1365.05616656; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_1-methyl-1H-indole-new_scanNHpyroll1_TS-dispf	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1365.04256558; Eh

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