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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Feb-2026	NICS2_p3_PBE0D4	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-qzvppd; def2/J	-1023.51769965725805; Eh
	16-Jul-2026	13_[vac]_COH	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	B3LYP; AsymmetricIE	6-31G(D,P) SDD GEN	-1810.92909141; Eh
	16-Jul-2026	11_[H]_CO	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	B3LYP; AsymmetricIE	6-31G(D,P) SDD GEN	-1810.92249512; Eh
	16-Jul-2026	05_R_Phenylethanol	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	B3LYP; AsymmetricIEFPCM	6-31G(D,P)	-386.134289100; Eh
	16-Jul-2026	06_[py]	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	B3LYP; AsymmetricIE	6-31G(D,P) SDD GEN	-1673.10850191; Eh
	16-Jul-2026	12_TSII_OUT_R	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	B3LYP	6-31G(D,P) SDD GEN	-1810.90943386; Eh
	16-Jul-2026	07_[vac]	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	B3LYP; AsymmetricIE	6-31G(D,P) SDD GEN	-1424.76331536; Eh
	16-Jul-2026	08_[HH]	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	B3LYP; AsymmetricIE	6-31G(D,P) SDD GEN	-1425.94679830; Eh
	16-Jul-2026	10_[H]	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	B3LYP; AsymmetricIE	6-31G(D,P) SDD GEN	-1425.96960568; Eh
	16-Jul-2026	09_TSI	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	B3LYP	6-31G(D,P) SDD GEN	-1425.92809176; Eh

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