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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2026	au_h_2	Brennan-Pollak, Conor	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-29.55367991; eV
	19-Jan-2026	au_h_2_freq	Brennan-Pollak, Conor	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-29.55004390; eV
	19-Jan-2026	au_h_5	Brennan-Pollak, Conor	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-37.92200963; eV
	12-Jun-2025	/Bare_ion/Amide-N-prot/TDDFT_VGFC Cyclopropylfentanyl_AmideNprot	Ieritano, Christian	Orca; 5.0.4; RELEASE	Single point	TDDFT	def2-TZVPP	-1078.47740394; Eh
	12-Jun-2025	/Bare_ion/Amide-N-prot/TDDFT_VGFC Crotonylfentanyl_AmideNprot	Ieritano, Christian	Orca; 5.0.4; RELEASE	Single point	TDDFT	def2-TZVPP	-1078.48704713; Eh
	12-Jun-2025	/Bare_ion/Amide-N-prot/TDDFT_VGFC cis_Isofentanyl_AmideNprot	Ieritano, Christian	Orca; 5.0.4; RELEASE	Single point	TDDFT	def2-TZVPP	-1040.38674194; Eh
	12-Jun-2025	/Bare_ion/Amide-N-prot/TDDFT_VGFC Carfentanil_AmideNprot	Ieritano, Christian	Orca; 5.0.4; RELEASE	Single point	TDDFT	def2-TZVPP	-1268.28409617; Eh
	12-Jun-2025	/Bare_ion/Amide-N-prot/TDDFT_VGFC Fentanyl_AmideNprot	Ieritano, Christian	Orca; 5.0.4; RELEASE	Single point	TDDFT	def2-TZVPP	-1040.39836892; Eh
	28-Jan-2026	A19	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization Minimum	DFT	def2-tzvp(-f); def2/J	-930.55966317810964; Eh
	28-Jan-2026	A16	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization Minimum	DFT	def2-tzvp(-f); def2/J	-691.94987224723923; Eh

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