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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2025	5b_S0_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1322.76302828681764; Eh
	12-Nov-2025	3b_T1_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.32661504912971; Eh
	12-Nov-2025	TS-Int-2_T1_IRC	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.37753204381124; Eh
	12-Nov-2025	TS-Int-2_T1_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; def2/J; CPCM(Toluene)	-1323.37662013855970; Eh
	12-Nov-2025	MECP-5b_Opt	Hölter, Niklas	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J; CPCM(Toluene)	-1321.94715316551742; Eh
	21-Apr-2026	/cycle/large_basis RA	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UB3LYP	GEN	-827.01195; Eh
	28-Apr-2026	S-3aa	Kiriakidi, Sofia	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	CPCM(acetonitrile)	-5375.65537720049178; Eh
	28-Apr-2026	R-3aa	Kiriakidi, Sofia	Orca; 6.1.1; RELEASE	Geometry optimization	DFT	CPCM(acetonitrile)	-5375.64885839815906; Eh
	30-Apr-2026	/AB-DB Aminoglycosides - Paromomycin +4 Aminoglycosides - Paromomycin +4 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-2232.26830881; Eh
	30-Apr-2026	/AB-DB Cephalosporins - Cefdinir -2 Cephalosporins - Cefdinir -2 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P)	-1987.12096712; Eh

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