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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 Miocamycin +1 Miocamycin +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)	-3091.65155141; Eh
	30-Apr-2026	/AB-DB Cefodizime -2 Cefodizime -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)	-3220.8042345; Eh
	20-Feb-2026	/Stoichiometric_Na NaTMPPMDETA	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-1091.96399803493500; Eh
	20-Feb-2026	/Stoichiometric_Li LiTMPPMDETA	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-937.09723136154241; Eh
	20-Feb-2026	/Stoichiometric_Li IIIbLi	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-918.68607223697541; Eh
	20-Feb-2026	/Stoichiometric_Li IIILi	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-918.70707799485342; Eh
	20-Feb-2026	/Stoichiometric_Li IILi	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.89306113795669; Eh
	20-Feb-2026	/Stoichiometric_Li ILi	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.89187425389923; Eh
	20-Feb-2026	/Starting_material Ocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-390.67352068551486; Eh
	20-Feb-2026	/Starting_material TMPH	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-409.19826293830261; Eh

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