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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Gas phase ATS-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-1309.35058381918611; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Gas phase B-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1327.84758267961320; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Gas phase ATS-TMP(H)	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-1327.83970875287832; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C7 E-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.39034515405638; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C7 F-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.38161092207133; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C7 ETS-neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-1309.35194540414523; Eh
	20-Feb-2026	/Starting_material Neoallocimene	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-390.68418964051483; Eh
	30-Apr-2026	/AB-DB Aminoglycosides - Paromomycin +4 Aminoglycosides - Paromomycin +4 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)	-2232.26830881; Eh
	30-Apr-2026	/AB-DB Cephalosporins - Cefalonium 0 Cephalosporins - Cefalonium 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)	-2164.50451867; Eh
	30-Apr-2026	/AB-DB Cephalosporins - Cefotetan -2 Cephalosporins - Cefotetan -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	RB3LYP	6-31G(D,P)	-3234.91510123; Eh

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