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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Feb-2026	1a_T1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-362.73258982848506; Eh
	1-Feb-2026	1a_S0_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-362.87078483768943; Eh
	1-Feb-2026	1a_T1_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-362.76695960706968; Eh
	29-Jun-2025	Allethrin_RR_CONF140_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43541865; Eh
	29-Jun-2025	Allethrin_RR_CONF141_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43382251; Eh
	31-Jan-2026	/Substrate_scope R_diphenylmethanimine	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-556.560237111; Eh
	31-Jan-2026	/Substrate_scope R_N-dimethylaniline	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-366.103823280; Eh
	31-Jan-2026	/pyrazine_C–H_metalations R_pyrazine	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-264.229933899; Eh
	31-Jan-2026	/Substrate_scope R_3-methoxypyridine	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-362.694486480; Eh
	31-Jan-2026	/Substrate_scope R_2-methoxypyridine	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-362.708394806; Eh

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