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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 Kitasamycin +1 Kitasamycin +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)	-2402.292099; Eh
	5-May-2026	/{Mo8S8Ox}/Oxidised [Mo(V)] structure {Mo8S8Ox}	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-5316.68042499060175; Eh
	5-May-2026	/{Mo8Se8Ox}/+2H(+) + 2e(-) Second oxo site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.71050026907324; Eh
	5-May-2026	/{Mo8S8Ox}/+1H(+) + 1e(-) Oxo site isomer	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-5317.24176933737908; Eh
	5-May-2026	/{Mo8Se8Ox}/+2H(+) + 2e(-) 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	-21342.59872486863242; Eh
	5-May-2026	/{Mo8S8Ox}/+2H(+) + 2e(-) Second oxo site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-5317.78398484759509; Eh
	5-May-2026	/{Mo8S8Ox}/+2H(+) + 2e(-) 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	-5317.67068390325858; Eh
	5-May-2026	/{Mo8S8Ox}/+1H(+) + 1e(-) Sulfur site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-5317.18585013246502; Eh
	5-May-2026	/{Mo8S8Ox}/+2H(+) + 2e(-) Sulfur site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-5317.79935478895095; Eh
	5-May-2026	/{Mo8S8Ox}/+1H(+) + 1e(-) Mo site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-5317.21422942737172; Eh

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