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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2026	/{Mo16Se16(Isop)2}/+2H(+) + 2e(-)/Site A Same oxo site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.90999011094391; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/+1H(+) + 1e(-)/Site B Oxo site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.33641334501590; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/Oxidised [Mo(V)] structure {Mo16Se16(Isop)2}	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43297.73812610964524; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/+2H(+) + 2e(-)/Site B Se site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.86580475498340; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/+1H(+) + 1e(-)/Site A Oxo site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Single point Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.36168934517627; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/+2H(+) + 2e(-)/Site A Se site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.88564600452082; Eh
	30-Apr-2026	/AB-DB Cephalosporins - Cefamandole_nafate -1 Cephalosporins - Cefamandole_nafate -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)	-2310.62131087; Eh
	30-Apr-2026	/AB-DB Efflux pumps inhibitors - PAbN +2 Efflux pumps inhibitors - PAbN +2 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)	-1450.5118672; Eh
	30-Apr-2026	/AB-DB Sulphonamides - Sulfaguanidine 0 Sulphonamides - Sulfaguanidine 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)	-1040.40701164; 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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