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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Apr-2026	/AB-DB Quinupristin +1 Quinupristin +1 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)	-3703.86215956; Eh
	30-Apr-2026	/AB-DB Bicozamycin 0 Bicozamycin 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)	-1104.20473863; Eh
	30-Apr-2026	/AB-DB Vaborbactam -1 Vaborbactam -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)	-1320.409878; Eh
	30-Apr-2026	/AB-DB Retapamulin +1 Retapamulin +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)	-1925.744264; Eh
	5-May-2026	/{Mo8Se8Ox}/Oxidised [Mo(V)] structure {Mo8Se8Ox}	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21341.61118147255183; Eh
	5-May-2026	/{Mo8Se8Ox}/+2H(+) + 2e(-) Se site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.70563433349525; Eh
	5-May-2026	/{Mo8Se8Ox}/+1H(+) + 1e(-) Mo site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Single point Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.14179741466069; Eh
	5-May-2026	/{Mo8Se8Ox}/+1H(+) + 1e(-) Oxo site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Single point	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.18636530805088; Eh
	5-May-2026	/{Mo8Se8Ox}/+1H(+) + 1e(-) Se site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Single point	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.07860080197497; Eh
	30-Apr-2026	/AB-DB Sulphonamides - Sulfachlorpyridazine -1 Sulphonamides - Sulfachlorpyridazine -1 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)	-1613.78446989; Eh

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