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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Dec-2025	9_syn_D	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD; UM06L; UM06; UPBE1PBE	DEF2SVP DEF2TZVPP	-656.4438147; Eh
	9-Dec-2025	9_iso_D	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD; UM06L; UM06; UPBE1PBE	DEF2SVP DEF2TZVPP	-656.4594609; Eh
	9-Dec-2025	8_D	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD; UM06L; UM06; UPBE1PBE	DEF2SVP DEF2TZVPP	-231.6247504; Eh
	9-Dec-2025	1b	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD; RM06L; RM06; RPBE1PBE	DEF2SVP DEF2TZVPP	-424.7795838; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/+2H(+) + 2e(-)/Site B 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	-43298.90371559522464; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/+2H(+) + 2e(-)/Site A 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	-43298.87067285978264; 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	/{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	/{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

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