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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Apr-2026	/AB-DB Carbadox 0 Carbadox 0 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)	-944.990593503; Eh
	28-Apr-2026	/AB-DB Zabofloxacin 0 Zabofloxacin 0 qm_elec-pot	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P)	-1410.331; Eh
	28-Apr-2026	/AB-DB Rifabutin +1 Rifabutin +1 qm_elec-pot	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P)	-2837.1285282; Eh
	28-Apr-2026	/AB-DB Olaquindox 0 Olaquindox 0 qm_elec-pot	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P)	-930.1745278; Eh
	28-Apr-2026	/AB-DB Carbadox 0 Carbadox 0 qm_elec-pot	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P)	-944.9723316; Eh
	12-Nov-2025	MECP-4b_Confirmation_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point; Single point	DFT; DFT	def2-QZVPPD; DEF2/J; CPCM(Toluene); def2-QZVPPD; DEF2/J; CPCM(Toluene)	-1323.47524977854982; -1323.47357259397154; Eh; Eh
	12-Nov-2025	4b_T1_Conf1_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Toluene)	-1323.47800065320621; Eh
	28-Apr-2026	OtfBpin	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1370.76142401; Eh
	28-Apr-2026	Pd2dba3	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2446.28747748; Eh
	28-Apr-2026	P_trans4	DeSnoo, William; Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1351.32213721; Eh

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