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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_RR_CONF108_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43529856; Eh
	29-Jun-2025	Allethrin_RR_CONF102_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43514809; Eh
	29-Jun-2025	Allethrin_RR_CONF92_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-965.41203470; Eh
	29-Jun-2025	Allethrin_RR_CONF93_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-965.41204703; Eh
	29-Jun-2025	Allethrin_RR_CONF97_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-965.41149950; Eh
	31-Jan-2026	/Substrate_scope tris-CoTMP_2-methoxypyridine-M7newb_FRAG	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1877.69609819; Eh
	31-Jan-2026	/Substrate_scope tris-CoTMP_2-methoxypyridine-orthoOnew	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1877.72895962; Eh
	31-Jan-2026	/di-nuclear_Co_and_Fe_complexes tris-CoTMP_pyridine-M7	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1763.23892087; Eh
	31-Jan-2026	/Substrate_scope tris-CoTMP_2-methoxypyridine-M7newb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1877.73762654; Eh
	31-Jan-2026	/di-nuclear_Co_and_Fe_complexes tris-CoTMP_pyridine-afcb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1763.19825811; Eh

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